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/15-Agno-078fb8a0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/15-Agno-078fb8a0/inputs/seq.fa: 2 curr_seq: _CGACAGUGUCUGUUCGAAGUCACUUU_ curr_seq: _GCUGUCACGACAAGCUUCAGUGAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGACAGUGUCUGUUCGAAGUCACUUU chainId: B, chainSeq: GCUGUCACGACAAGCUUCAGUGAAA 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 26 nucleotides chain B contains 25 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: 265 n_atoms_counter: 265 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 51.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/15-Agno-078fb8a0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/15-Agno-078fb8a0/inputs/seq.fa: 2 curr_seq: _CGACAGUGUCUGUUCGAAGUCACUUU_ curr_seq: _GCUGUCACGACAAGCUUCAGUGAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGACAGUGUCUGUUCGAAGUCACUUU chainId: B, chainSeq: GCUGUCACGACAAGCUUCAGUGAAA 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 26 nucleotides chain B contains 25 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: 265 n_atoms_counter: 265 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 51.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/15-Agno-078fb8a0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/15-Agno-078fb8a0/inputs/seq.fa: 2 curr_seq: _CGACAGUGUCUGUUCGAAGUCACUUU_ curr_seq: _GCUGUCACGACAAGCUUCAGUGAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGACAGUGUCUGUUCGAAGUCACUUU chainId: B, chainSeq: GCUGUCACGACAAGCUUCAGUGAAA 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 26 nucleotides chain B contains 25 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: 265 n_atoms_counter: 265 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 51.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/15-Agno-078fb8a0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/15-Agno-078fb8a0/inputs/seq.fa: 2 curr_seq: _CGACAGUGUCUGUUCGAAGUCACUUU_ curr_seq: _GCUGUCACGACAAGCUUCAGUGAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGACAGUGUCUGUUCGAAGUCACUUU chainId: B, chainSeq: GCUGUCACGACAAGCUUCAGUGAAA 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 26 nucleotides chain B contains 25 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: 265 n_atoms_counter: 265 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 51.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/15-Agno-078fb8a0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/15-Agno-078fb8a0/inputs/seq.fa: 2 curr_seq: _CGACAGUGUCUGUUCGAAGUCACUUU_ curr_seq: _GCUGUCACGACAAGCUUCAGUGAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGACAGUGUCUGUUCGAAGUCACUUU chainId: B, chainSeq: GCUGUCACGACAAGCUUCAGUGAAA 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 26 nucleotides chain B contains 25 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: 265 n_atoms_counter: 265 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 51.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/15-Agno-078fb8a0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/15-Agno-078fb8a0/inputs/seq.fa: 2 curr_seq: _CGACAGUGUCUGUUCGAAGUCACUUU_ curr_seq: _GCUGUCACGACAAGCUUCAGUGAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGACAGUGUCUGUUCGAAGUCACUUU chainId: B, chainSeq: GCUGUCACGACAAGCUUCAGUGAAA 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 26 nucleotides chain B contains 25 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: 265 n_atoms_counter: 265 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 51.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/15-Agno-078fb8a0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/15-Agno-078fb8a0/inputs/seq.fa: 2 curr_seq: _CGACAGUGUCUGUUCGAAGUCACUUU_ curr_seq: _GCUGUCACGACAAGCUUCAGUGAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGACAGUGUCUGUUCGAAGUCACUUU chainId: B, chainSeq: GCUGUCACGACAAGCUUCAGUGAAA 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 26 nucleotides chain B contains 25 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: 265 n_atoms_counter: 265 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 51.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/15-Agno-078fb8a0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/15-Agno-078fb8a0/inputs/seq.fa: 2 curr_seq: _CGACAGUGUCUGUUCGAAGUCACUUU_ curr_seq: _GCUGUCACGACAAGCUUCAGUGAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGACAGUGUCUGUUCGAAGUCACUUU chainId: B, chainSeq: GCUGUCACGACAAGCUUCAGUGAAA 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 26 nucleotides chain B contains 25 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: 265 n_atoms_counter: 265 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 51.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/15-Agno-078fb8a0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/15-Agno-078fb8a0/inputs/seq.fa: 2 curr_seq: _CGACAGUGUCUGUUCGAAGUCACUUU_ curr_seq: _GCUGUCACGACAAGCUUCAGUGAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGACAGUGUCUGUUCGAAGUCACUUU chainId: B, chainSeq: GCUGUCACGACAAGCUUCAGUGAAA 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 26 nucleotides chain B contains 25 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: 265 n_atoms_counter: 265 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 51.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/15-Agno-078fb8a0/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/15-Agno-078fb8a0/inputs/seq.fa: 2 curr_seq: _CGACAGUGUCUGUUCGAAGUCACUUU_ curr_seq: _GCUGUCACGACAAGCUUCAGUGAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGACAGUGUCUGUUCGAAGUCACUUU chainId: B, chainSeq: GCUGUCACGACAAGCUUCAGUGAAA 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 26 nucleotides chain B contains 25 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: 265 n_atoms_counter: 265 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 51.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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: -164.914363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.914363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.914363 (E_RNA) where: Base-Base interactions energy: -9.291 where: short stacking energy: -9.291 Base-Backbone interact. energy: -0.000 local terms energy: -199.280667 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 43.658 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -164.914363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.914363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.914363 (E_RNA) where: Base-Base interactions energy: -9.291 where: short stacking energy: -9.291 Base-Backbone interact. energy: -0.000 local terms energy: -199.280667 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 43.658 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -164.914363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.914363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.914363 (E_RNA) where: Base-Base interactions energy: -9.291 where: short stacking energy: -9.291 Base-Backbone interact. energy: -0.000 local terms energy: -199.280667 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 43.658 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -164.914363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.914363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.914363 (E_RNA) where: Base-Base interactions energy: -9.291 where: short stacking energy: -9.291 Base-Backbone interact. energy: -0.000 local terms energy: -199.280667 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 43.658 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -164.914363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.914363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.914363 (E_RNA) where: Base-Base interactions energy: -9.291 where: short stacking energy: -9.291 Base-Backbone interact. energy: -0.000 local terms energy: -199.280667 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 43.658 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -164.914363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.914363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.914363 (E_RNA) where: Base-Base interactions energy: -9.291 where: short stacking energy: -9.291 Base-Backbone interact. energy: -0.000 local terms energy: -199.280667 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 43.658 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -164.914363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.914363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.914363 (E_RNA) where: Base-Base interactions energy: -9.291 where: short stacking energy: -9.291 Base-Backbone interact. energy: -0.000 local terms energy: -199.280667 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 43.658 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -164.914363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.914363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.914363 (E_RNA) where: Base-Base interactions energy: -9.291 where: short stacking energy: -9.291 Base-Backbone interact. energy: -0.000 local terms energy: -199.280667 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 43.658 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -164.914363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.914363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.914363 (E_RNA) where: Base-Base interactions energy: -9.291 where: short stacking energy: -9.291 Base-Backbone interact. energy: -0.000 local terms energy: -199.280667 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 43.658 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -164.914363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.914363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.914363 (E_RNA) where: Base-Base interactions energy: -9.291 where: short stacking energy: -9.291 Base-Backbone interact. energy: -0.000 local terms energy: -199.280667 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 43.658 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -291.092379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.092379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.092379 (E_RNA) where: Base-Base interactions energy: -116.889 where: short stacking energy: -116.889 Base-Backbone interact. energy: -0.083 local terms energy: -174.120601 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -269.044969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.044969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.044969 (E_RNA) where: Base-Base interactions energy: -114.350 where: short stacking energy: -112.739 Base-Backbone interact. energy: -0.078 local terms energy: -155.210781 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -29.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -243.850707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.850707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.850707 (E_RNA) where: Base-Base interactions energy: -105.755 where: short stacking energy: -105.755 Base-Backbone interact. energy: 0.057 local terms energy: -138.153512 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -25.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -220.320807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.320807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.320807 (E_RNA) where: Base-Base interactions energy: -102.160 where: short stacking energy: -78.270 Base-Backbone interact. energy: 1.344 local terms energy: -119.893396 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -17.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -228.640906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.640906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.640906 (E_RNA) where: Base-Base interactions energy: -85.616 where: short stacking energy: -85.616 Base-Backbone interact. energy: -0.254 local terms energy: -142.771088 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -23.864 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -204.986957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.986957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.986957 (E_RNA) where: Base-Base interactions energy: -84.464 where: short stacking energy: -83.782 Base-Backbone interact. energy: -0.223 local terms energy: -120.300235 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -15.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -195.220267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.220267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.220267 (E_RNA) where: Base-Base interactions energy: -60.746 where: short stacking energy: -60.746 Base-Backbone interact. energy: -0.132 local terms energy: -135.197200 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -15.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -179.587675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.587675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.587675 (E_RNA) where: Base-Base interactions energy: -64.764 where: short stacking energy: -64.206 Base-Backbone interact. energy: -0.198 local terms energy: -114.625877 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -12.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -173.042142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.042142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.042142 (E_RNA) where: Base-Base interactions energy: -27.374 where: short stacking energy: -27.374 Base-Backbone interact. energy: -0.000 local terms energy: -176.876499 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -40.149 tors. eta vs tors. theta energy: -18.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 31.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -174.388501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.388501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.388501 (E_RNA) where: Base-Base interactions energy: -50.805 where: short stacking energy: -48.522 Base-Backbone interact. energy: -0.208 local terms energy: -123.376068 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -18.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -292.686524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.686524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.686524 (E_RNA) where: Base-Base interactions energy: -143.094 where: short stacking energy: -110.917 Base-Backbone interact. energy: -0.098 local terms energy: -149.493894 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -26.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -265.517032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.517032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.517032 (E_RNA) where: Base-Base interactions energy: -111.834 where: short stacking energy: -108.611 Base-Backbone interact. energy: -0.390 local terms energy: -153.292985 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -29.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -260.932434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.932434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.932434 (E_RNA) where: Base-Base interactions energy: -116.284 where: short stacking energy: -90.824 Base-Backbone interact. energy: -0.062 local terms energy: -144.586286 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -17.335 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: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -315.278126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.278126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.278126 (E_RNA) where: Base-Base interactions energy: -204.503 where: short stacking energy: -78.567 Base-Backbone interact. energy: 3.142 local terms energy: -113.917486 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -35.818 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -12.690 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: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -217.602123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.602123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.602123 (E_RNA) where: Base-Base interactions energy: -105.186 where: short stacking energy: -79.987 Base-Backbone interact. energy: -0.082 local terms energy: -112.333480 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: -13.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -208.302737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.302737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.302737 (E_RNA) where: Base-Base interactions energy: -106.196 where: short stacking energy: -58.846 Base-Backbone interact. energy: -0.561 local terms energy: -101.545730 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: 6.569 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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -190.852881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.852881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.852881 (E_RNA) where: Base-Base interactions energy: -79.748 where: short stacking energy: -60.046 Base-Backbone interact. energy: -0.023 local terms energy: -111.082119 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -7.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -188.813372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.813372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.813372 (E_RNA) where: Base-Base interactions energy: -81.623 where: short stacking energy: -61.805 Base-Backbone interact. energy: -0.257 local terms energy: -106.933485 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -9.358 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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -163.148350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.148350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.148350 (E_RNA) where: Base-Base interactions energy: -64.646 where: short stacking energy: -52.548 Base-Backbone interact. energy: 0.357 local terms energy: -98.859295 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -3.265 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -144.660320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.660320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.660320 (E_RNA) where: Base-Base interactions energy: -46.675 where: short stacking energy: -42.293 Base-Backbone interact. energy: 0.796 local terms energy: -98.780758 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: 4.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -358.075849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.075849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.075849 (E_RNA) where: Base-Base interactions energy: -192.184 where: short stacking energy: -123.500 Base-Backbone interact. energy: 0.589 local terms energy: -166.480580 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -32.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -269.143207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.143207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.143207 (E_RNA) where: Base-Base interactions energy: -129.991 where: short stacking energy: -85.532 Base-Backbone interact. energy: -0.604 local terms energy: -138.548447 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -15.724 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: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -412.468295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.468295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.468295 (E_RNA) where: Base-Base interactions energy: -260.982 where: short stacking energy: -101.057 Base-Backbone interact. energy: 2.003 local terms energy: -153.489351 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -18.685 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: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -256.893110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.893110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.893110 (E_RNA) where: Base-Base interactions energy: -115.368 where: short stacking energy: -74.360 Base-Backbone interact. energy: -0.026 local terms energy: -141.499750 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -12.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -216.592108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.592108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.592108 (E_RNA) where: Base-Base interactions energy: -92.955 where: short stacking energy: -85.305 Base-Backbone interact. energy: -0.765 local terms energy: -122.871656 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -13.554 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: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -198.216667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.216667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.216667 (E_RNA) where: Base-Base interactions energy: -65.235 where: short stacking energy: -65.235 Base-Backbone interact. energy: -0.136 local terms energy: -132.846101 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -10.706 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: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -196.890763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.890763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.890763 (E_RNA) where: Base-Base interactions energy: -80.696 where: short stacking energy: -53.319 Base-Backbone interact. energy: -0.380 local terms energy: -115.814346 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -6.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -188.335497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.335497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.335497 (E_RNA) where: Base-Base interactions energy: -87.012 where: short stacking energy: -67.946 Base-Backbone interact. energy: -1.728 local terms energy: -99.594658 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -5.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -160.851882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.851882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.851882 (E_RNA) where: Base-Base interactions energy: -52.635 where: short stacking energy: -42.636 Base-Backbone interact. energy: 0.304 local terms energy: -108.521359 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: 3.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -145.634553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.634553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.634553 (E_RNA) where: Base-Base interactions energy: -52.339 where: short stacking energy: -45.075 Base-Backbone interact. energy: -0.382 local terms energy: -92.913133 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -5.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -411.336880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.336880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.336880 (E_RNA) where: Base-Base interactions energy: -240.884 where: short stacking energy: -131.169 Base-Backbone interact. energy: -0.708 local terms energy: -169.744602 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -36.812 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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -435.913276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.913276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.913276 (E_RNA) where: Base-Base interactions energy: -294.055 where: short stacking energy: -110.244 Base-Backbone interact. energy: -0.870 local terms energy: -140.987654 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -25.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -296.849618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.849618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.849618 (E_RNA) where: Base-Base interactions energy: -154.469 where: short stacking energy: -103.631 Base-Backbone interact. energy: 0.525 local terms energy: -142.905589 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -21.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -262.148303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.148303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.148303 (E_RNA) where: Base-Base interactions energy: -118.930 where: short stacking energy: -82.888 Base-Backbone interact. energy: -0.234 local terms energy: -142.984710 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -28.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -254.380811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.380811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.380811 (E_RNA) where: Base-Base interactions energy: -126.645 where: short stacking energy: -83.421 Base-Backbone interact. energy: 0.930 local terms energy: -128.665711 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -13.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -210.000546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.000546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.000546 (E_RNA) where: Base-Base interactions energy: -91.637 where: short stacking energy: -61.861 Base-Backbone interact. energy: -0.565 local terms energy: -118.595551 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -19.040 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: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -215.632907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.632907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.632907 (E_RNA) where: Base-Base interactions energy: -115.121 where: short stacking energy: -61.070 Base-Backbone interact. energy: -1.361 local terms energy: -99.151651 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: -6.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -172.873084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.873084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.873084 (E_RNA) where: Base-Base interactions energy: -67.421 where: short stacking energy: -66.579 Base-Backbone interact. energy: -0.236 local terms energy: -105.882517 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -7.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -162.375182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.375182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.375182 (E_RNA) where: Base-Base interactions energy: -46.660 where: short stacking energy: -38.535 Base-Backbone interact. energy: -2.463 local terms energy: -113.251944 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -21.328 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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -168.975410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.975410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.975410 (E_RNA) where: Base-Base interactions energy: -69.252 where: short stacking energy: -47.158 Base-Backbone interact. energy: -0.430 local terms energy: -99.292943 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -6.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -455.664319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.664319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.664319 (E_RNA) where: Base-Base interactions energy: -303.202 where: short stacking energy: -130.114 Base-Backbone interact. energy: -0.785 local terms energy: -153.217610 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -28.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -417.360597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.360597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.360597 (E_RNA) where: Base-Base interactions energy: -263.128 where: short stacking energy: -120.842 Base-Backbone interact. energy: -1.110 local terms energy: -153.666934 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -28.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -299.741173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.741173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.741173 (E_RNA) where: Base-Base interactions energy: -169.967 where: short stacking energy: -93.296 Base-Backbone interact. energy: -0.323 local terms energy: -129.451439 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -11.244 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: 6 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -262.314388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.314388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.314388 (E_RNA) where: Base-Base interactions energy: -131.184 where: short stacking energy: -81.447 Base-Backbone interact. energy: -0.586 local terms energy: -130.545186 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -17.196 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: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -274.746067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.746067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.746067 (E_RNA) where: Base-Base interactions energy: -164.026 where: short stacking energy: -77.160 Base-Backbone interact. energy: -0.331 local terms energy: -110.389320 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -14.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -210.764723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.764723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.764723 (E_RNA) where: Base-Base interactions energy: -107.217 where: short stacking energy: -95.338 Base-Backbone interact. energy: -0.536 local terms energy: -103.030983 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -16.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -199.634560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.634560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.634560 (E_RNA) where: Base-Base interactions energy: -93.011 where: short stacking energy: -51.699 Base-Backbone interact. energy: -1.591 local terms energy: -105.032231 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: 0.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -159.841570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.841570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.841570 (E_RNA) where: Base-Base interactions energy: -56.877 where: short stacking energy: -51.868 Base-Backbone interact. energy: 0.677 local terms energy: -103.641575 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -0.127 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: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -176.125588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.125588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.125588 (E_RNA) where: Base-Base interactions energy: -70.121 where: short stacking energy: -51.408 Base-Backbone interact. energy: -0.176 local terms energy: -107.222179 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: 0.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -153.167112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.167112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.167112 (E_RNA) where: Base-Base interactions energy: -62.729 where: short stacking energy: -37.438 Base-Backbone interact. energy: 0.348 local terms energy: -91.269566 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: 3.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -458.080864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.080864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.080864 (E_RNA) where: Base-Base interactions energy: -301.652 where: short stacking energy: -127.006 Base-Backbone interact. energy: -1.146 local terms energy: -155.282325 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -36.527 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -33.508 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: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -412.872045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.872045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.872045 (E_RNA) where: Base-Base interactions energy: -267.202 where: short stacking energy: -117.293 Base-Backbone interact. energy: 0.381 local terms energy: -146.050586 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -32.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -285.494325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.494325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.494325 (E_RNA) where: Base-Base interactions energy: -138.311 where: short stacking energy: -96.410 Base-Backbone interact. energy: -0.506 local terms energy: -146.677053 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -21.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -293.590498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.590498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.590498 (E_RNA) where: Base-Base interactions energy: -153.119 where: short stacking energy: -87.582 Base-Backbone interact. energy: 0.912 local terms energy: -141.383510 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -27.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -303.394308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.394308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.394308 (E_RNA) where: Base-Base interactions energy: -183.875 where: short stacking energy: -67.053 Base-Backbone interact. energy: 1.718 local terms energy: -121.237408 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -10.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -196.211252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.211252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.211252 (E_RNA) where: Base-Base interactions energy: -91.141 where: short stacking energy: -59.517 Base-Backbone interact. energy: -1.392 local terms energy: -104.489170 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -4.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -215.500541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.500541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.500541 (E_RNA) where: Base-Base interactions energy: -95.098 where: short stacking energy: -73.854 Base-Backbone interact. energy: -1.018 local terms energy: -119.384232 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -9.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -185.327447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.327447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.327447 (E_RNA) where: Base-Base interactions energy: -74.447 where: short stacking energy: -54.519 Base-Backbone interact. energy: -0.615 local terms energy: -110.265273 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -0.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -165.788267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.788267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.788267 (E_RNA) where: Base-Base interactions energy: -69.691 where: short stacking energy: -41.740 Base-Backbone interact. energy: 1.557 local terms energy: -97.654403 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: 2.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -147.603189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.603189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.603189 (E_RNA) where: Base-Base interactions energy: -58.632 where: short stacking energy: -46.025 Base-Backbone interact. energy: -0.418 local terms energy: -88.553413 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -5.446 tors. eta vs tors. theta energy: 0.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -452.862647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.862647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.862647 (E_RNA) where: Base-Base interactions energy: -304.192 where: short stacking energy: -126.763 Base-Backbone interact. energy: -0.166 local terms energy: -148.504812 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -32.036 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: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -436.279920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.279920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.279920 (E_RNA) where: Base-Base interactions energy: -281.869 where: short stacking energy: -135.811 Base-Backbone interact. energy: 0.542 local terms energy: -154.953525 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -22.141 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: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -296.062953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.062953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.062953 (E_RNA) where: Base-Base interactions energy: -149.070 where: short stacking energy: -86.343 Base-Backbone interact. energy: -1.248 local terms energy: -145.744015 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -15.745 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: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -279.939671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.939671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.939671 (E_RNA) where: Base-Base interactions energy: -140.549 where: short stacking energy: -86.137 Base-Backbone interact. energy: -0.027 local terms energy: -139.364263 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -35.961 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -12.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -337.706795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.706795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.706795 (E_RNA) where: Base-Base interactions energy: -215.244 where: short stacking energy: -90.762 Base-Backbone interact. energy: 0.391 local terms energy: -122.853959 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -12.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -207.676042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.676042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.676042 (E_RNA) where: Base-Base interactions energy: -86.151 where: short stacking energy: -60.946 Base-Backbone interact. energy: 0.184 local terms energy: -121.942573 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -12.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -202.585103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.585103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.585103 (E_RNA) where: Base-Base interactions energy: -92.246 where: short stacking energy: -51.662 Base-Backbone interact. energy: -0.668 local terms energy: -109.671600 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -18.786 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: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -192.526190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.526190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.526190 (E_RNA) where: Base-Base interactions energy: -87.144 where: short stacking energy: -77.429 Base-Backbone interact. energy: 0.124 local terms energy: -105.506225 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -10.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -161.904399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.904399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.904399 (E_RNA) where: Base-Base interactions energy: -59.155 where: short stacking energy: -33.481 Base-Backbone interact. energy: -0.757 local terms energy: -101.993313 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -1.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -150.574516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.574516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.574516 (E_RNA) where: Base-Base interactions energy: -55.448 where: short stacking energy: -43.270 Base-Backbone interact. energy: -1.012 local terms energy: -94.114033 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -5.937 tors. eta vs tors. theta energy: 3.686 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: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -490.197938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.197938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.197938 (E_RNA) where: Base-Base interactions energy: -336.346 where: short stacking energy: -143.080 Base-Backbone interact. energy: -0.723 local terms energy: -153.128651 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -37.813 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: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -435.897202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.897202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.897202 (E_RNA) where: Base-Base interactions energy: -276.545 where: short stacking energy: -129.083 Base-Backbone interact. energy: 0.447 local terms energy: -159.799658 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -18.255 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: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -329.235100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.235100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.235100 (E_RNA) where: Base-Base interactions energy: -191.954 where: short stacking energy: -96.352 Base-Backbone interact. energy: 0.602 local terms energy: -137.883479 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -18.434 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: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -333.794797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.794797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.794797 (E_RNA) where: Base-Base interactions energy: -183.486 where: short stacking energy: -91.038 Base-Backbone interact. energy: -0.359 local terms energy: -149.949825 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -23.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -281.723334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.723334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.723334 (E_RNA) where: Base-Base interactions energy: -150.622 where: short stacking energy: -90.835 Base-Backbone interact. energy: -0.154 local terms energy: -130.947447 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -17.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -210.258302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.258302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.258302 (E_RNA) where: Base-Base interactions energy: -102.249 where: short stacking energy: -63.209 Base-Backbone interact. energy: -0.612 local terms energy: -107.397262 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: 0.553 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: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -187.269061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.269061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.269061 (E_RNA) where: Base-Base interactions energy: -78.949 where: short stacking energy: -53.869 Base-Backbone interact. energy: -0.570 local terms energy: -107.750672 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -7.465 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: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -181.113814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.113814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.113814 (E_RNA) where: Base-Base interactions energy: -73.266 where: short stacking energy: -63.668 Base-Backbone interact. energy: -0.174 local terms energy: -107.674001 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -14.822 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: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -182.155964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.155964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.155964 (E_RNA) where: Base-Base interactions energy: -97.658 where: short stacking energy: -43.878 Base-Backbone interact. energy: -0.199 local terms energy: -84.299004 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -0.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -138.080123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.080123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.080123 (E_RNA) where: Base-Base interactions energy: -46.311 where: short stacking energy: -39.837 Base-Backbone interact. energy: -0.732 local terms energy: -91.037262 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: 5.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -492.039529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.039529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.039529 (E_RNA) where: Base-Base interactions energy: -318.427 where: short stacking energy: -144.392 Base-Backbone interact. energy: -0.393 local terms energy: -173.219544 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -40.625 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: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -444.051297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.051297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.051297 (E_RNA) where: Base-Base interactions energy: -285.103 where: short stacking energy: -114.142 Base-Backbone interact. energy: -0.214 local terms energy: -158.734105 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -29.071 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: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -337.925109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.925109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.925109 (E_RNA) where: Base-Base interactions energy: -199.104 where: short stacking energy: -111.974 Base-Backbone interact. energy: -0.262 local terms energy: -138.558789 where: bonds (distance) C4'-P energy: -34.991 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -17.173 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: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -379.218949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.218949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.218949 (E_RNA) where: Base-Base interactions energy: -236.476 where: short stacking energy: -96.132 Base-Backbone interact. energy: -1.659 local terms energy: -141.083969 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -17.440 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: 5, replica: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -289.139448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.139448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.139448 (E_RNA) where: Base-Base interactions energy: -155.943 where: short stacking energy: -95.800 Base-Backbone interact. energy: -1.193 local terms energy: -132.003601 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -18.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -208.237303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.237303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.237303 (E_RNA) where: Base-Base interactions energy: -90.495 where: short stacking energy: -73.905 Base-Backbone interact. energy: 1.611 local terms energy: -119.936614 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -8.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -196.108824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.108824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.108824 (E_RNA) where: Base-Base interactions energy: -81.112 where: short stacking energy: -65.938 Base-Backbone interact. energy: 1.029 local terms energy: -116.025979 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -9.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -179.684715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.684715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.684715 (E_RNA) where: Base-Base interactions energy: -68.349 where: short stacking energy: -59.183 Base-Backbone interact. energy: 0.510 local terms energy: -111.846181 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -16.442 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: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -170.176587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.176587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.176587 (E_RNA) where: Base-Base interactions energy: -59.313 where: short stacking energy: -45.808 Base-Backbone interact. energy: 4.749 local terms energy: -116.606886 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -2.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -141.951627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.951627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.951627 (E_RNA) where: Base-Base interactions energy: -53.128 where: short stacking energy: -44.912 Base-Backbone interact. energy: -0.384 local terms energy: -88.439057 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: 8.569 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: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -495.414205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.414205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.414205 (E_RNA) where: Base-Base interactions energy: -321.000 where: short stacking energy: -150.504 Base-Backbone interact. energy: 0.159 local terms energy: -174.572600 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -468.369834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.369834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.369834 (E_RNA) where: Base-Base interactions energy: -310.707 where: short stacking energy: -125.157 Base-Backbone interact. energy: -0.413 local terms energy: -157.250003 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -37.900 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -369.867549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.867549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.867549 (E_RNA) where: Base-Base interactions energy: -220.708 where: short stacking energy: -120.797 Base-Backbone interact. energy: -1.803 local terms energy: -147.356620 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -25.195 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: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -387.856261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.856261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.856261 (E_RNA) where: Base-Base interactions energy: -241.833 where: short stacking energy: -107.067 Base-Backbone interact. energy: 2.269 local terms energy: -148.291895 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -27.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -303.043563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.043563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.043563 (E_RNA) where: Base-Base interactions energy: -169.461 where: short stacking energy: -84.724 Base-Backbone interact. energy: -1.337 local terms energy: -132.245923 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -16.036 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: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -211.563425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.563425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.563425 (E_RNA) where: Base-Base interactions energy: -109.570 where: short stacking energy: -61.950 Base-Backbone interact. energy: -0.431 local terms energy: -101.562390 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -7.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -203.325247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.325247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.325247 (E_RNA) where: Base-Base interactions energy: -88.130 where: short stacking energy: -66.577 Base-Backbone interact. energy: -0.550 local terms energy: -114.644935 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -37.863 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -3.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -183.198652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.198652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.198652 (E_RNA) where: Base-Base interactions energy: -74.793 where: short stacking energy: -56.491 Base-Backbone interact. energy: -1.772 local terms energy: -106.634217 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -9.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -146.861803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.861803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.861803 (E_RNA) where: Base-Base interactions energy: -48.190 where: short stacking energy: -47.805 Base-Backbone interact. energy: -0.855 local terms energy: -97.816225 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -15.436 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: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -147.952406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.952406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.952406 (E_RNA) where: Base-Base interactions energy: -67.737 where: short stacking energy: -49.022 Base-Backbone interact. energy: 0.372 local terms energy: -80.586945 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: 3.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -447.952948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.952948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.952948 (E_RNA) where: Base-Base interactions energy: -296.604 where: short stacking energy: -125.901 Base-Backbone interact. energy: 1.659 local terms energy: -153.008579 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -21.092 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: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -477.131577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.131577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.131577 (E_RNA) where: Base-Base interactions energy: -311.346 where: short stacking energy: -142.848 Base-Backbone interact. energy: -1.501 local terms energy: -164.284125 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -38.713 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: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -353.886392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.886392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.886392 (E_RNA) where: Base-Base interactions energy: -207.815 where: short stacking energy: -83.953 Base-Backbone interact. energy: -1.403 local terms energy: -144.668447 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -18.007 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: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -405.193796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.193796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.193796 (E_RNA) where: Base-Base interactions energy: -263.225 where: short stacking energy: -115.253 Base-Backbone interact. energy: -0.519 local terms energy: -141.449561 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -27.060 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: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -300.230981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.230981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.230981 (E_RNA) where: Base-Base interactions energy: -160.227 where: short stacking energy: -99.332 Base-Backbone interact. energy: -1.473 local terms energy: -138.531462 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -19.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -203.838147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.838147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.838147 (E_RNA) where: Base-Base interactions energy: -95.514 where: short stacking energy: -68.161 Base-Backbone interact. energy: -1.003 local terms energy: -107.320996 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -2.911 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: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -222.471176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.471176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.471176 (E_RNA) where: Base-Base interactions energy: -108.487 where: short stacking energy: -75.697 Base-Backbone interact. energy: 0.027 local terms energy: -114.010568 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -15.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -186.376708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.376708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.376708 (E_RNA) where: Base-Base interactions energy: -82.431 where: short stacking energy: -51.012 Base-Backbone interact. energy: -0.218 local terms energy: -103.727540 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -0.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -186.944213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.944213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.944213 (E_RNA) where: Base-Base interactions energy: -72.239 where: short stacking energy: -48.457 Base-Backbone interact. energy: -0.427 local terms energy: -114.278116 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -155.305542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.305542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.305542 (E_RNA) where: Base-Base interactions energy: -67.552 where: short stacking energy: -43.030 Base-Backbone interact. energy: 0.184 local terms energy: -87.937708 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -14.097 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: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -457.804578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.804578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.804578 (E_RNA) where: Base-Base interactions energy: -303.258 where: short stacking energy: -125.399 Base-Backbone interact. energy: -0.907 local terms energy: -153.639943 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -496.248011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.248011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.248011 (E_RNA) where: Base-Base interactions energy: -329.056 where: short stacking energy: -149.556 Base-Backbone interact. energy: -1.155 local terms energy: -166.036110 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -45.576 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: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -384.085415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.085415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.085415 (E_RNA) where: Base-Base interactions energy: -244.749 where: short stacking energy: -100.508 Base-Backbone interact. energy: -0.299 local terms energy: -139.037092 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -27.346 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: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -408.416938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.416938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.416938 (E_RNA) where: Base-Base interactions energy: -255.853 where: short stacking energy: -127.548 Base-Backbone interact. energy: -0.177 local terms energy: -152.386581 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -290.410457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.410457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.410457 (E_RNA) where: Base-Base interactions energy: -143.714 where: short stacking energy: -94.672 Base-Backbone interact. energy: -0.200 local terms energy: -146.496192 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -17.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -216.572933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.572933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.572933 (E_RNA) where: Base-Base interactions energy: -94.461 where: short stacking energy: -65.431 Base-Backbone interact. energy: -0.351 local terms energy: -121.761215 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -4.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -196.124274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.124274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.124274 (E_RNA) where: Base-Base interactions energy: -85.419 where: short stacking energy: -51.912 Base-Backbone interact. energy: 1.324 local terms energy: -112.029156 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -1.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -211.982336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.982336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.982336 (E_RNA) where: Base-Base interactions energy: -106.955 where: short stacking energy: -62.708 Base-Backbone interact. energy: -1.473 local terms energy: -103.555007 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -6.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -152.814026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.814026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.814026 (E_RNA) where: Base-Base interactions energy: -66.433 where: short stacking energy: -52.366 Base-Backbone interact. energy: -0.691 local terms energy: -85.689884 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: 3.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -172.197651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.197651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.197651 (E_RNA) where: Base-Base interactions energy: -79.190 where: short stacking energy: -45.718 Base-Backbone interact. energy: -0.504 local terms energy: -92.503473 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: 8.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -499.708203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.708203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.708203 (E_RNA) where: Base-Base interactions energy: -321.598 where: short stacking energy: -137.072 Base-Backbone interact. energy: -1.265 local terms energy: -176.845581 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -46.378 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: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -434.868197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.868197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.868197 (E_RNA) where: Base-Base interactions energy: -273.408 where: short stacking energy: -109.669 Base-Backbone interact. energy: -0.529 local terms energy: -160.930814 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -28.535 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: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -436.126168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.126168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.126168 (E_RNA) where: Base-Base interactions energy: -286.674 where: short stacking energy: -129.046 Base-Backbone interact. energy: -0.417 local terms energy: -149.035090 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -33.830 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: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -340.655687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.655687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.655687 (E_RNA) where: Base-Base interactions energy: -200.308 where: short stacking energy: -98.651 Base-Backbone interact. energy: 0.072 local terms energy: -140.419930 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -25.288 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: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -273.642700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.642700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.642700 (E_RNA) where: Base-Base interactions energy: -146.312 where: short stacking energy: -80.933 Base-Backbone interact. energy: -0.433 local terms energy: -126.897379 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -16.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -198.119857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.119857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.119857 (E_RNA) where: Base-Base interactions energy: -77.670 where: short stacking energy: -58.704 Base-Backbone interact. energy: 0.138 local terms energy: -120.587329 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -0.351 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: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -255.392279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.392279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.392279 (E_RNA) where: Base-Base interactions energy: -137.914 where: short stacking energy: -88.761 Base-Backbone interact. energy: -1.076 local terms energy: -116.402760 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -17.201 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: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -181.724784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.724784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.724784 (E_RNA) where: Base-Base interactions energy: -83.222 where: short stacking energy: -57.942 Base-Backbone interact. energy: -0.654 local terms energy: -97.848217 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -19.096 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: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -148.146135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.146135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.146135 (E_RNA) where: Base-Base interactions energy: -41.014 where: short stacking energy: -31.804 Base-Backbone interact. energy: 0.295 local terms energy: -107.427214 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: 0.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -160.873666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.873666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.873666 (E_RNA) where: Base-Base interactions energy: -72.247 where: short stacking energy: -40.027 Base-Backbone interact. energy: -0.958 local terms energy: -87.669208 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: 6.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -506.842759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.842759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.842759 (E_RNA) where: Base-Base interactions energy: -330.324 where: short stacking energy: -146.795 Base-Backbone interact. energy: -0.624 local terms energy: -175.894624 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -39.932 flat angles P-C4'-P energy: -22.252 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: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -441.031822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.031822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.031822 (E_RNA) where: Base-Base interactions energy: -295.540 where: short stacking energy: -129.806 Base-Backbone interact. energy: -0.733 local terms energy: -144.758970 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -37.088 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: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -439.254313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.254313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.254313 (E_RNA) where: Base-Base interactions energy: -299.111 where: short stacking energy: -118.406 Base-Backbone interact. energy: 1.080 local terms energy: -141.223751 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -34.406 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: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -352.921397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.921397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.921397 (E_RNA) where: Base-Base interactions energy: -216.903 where: short stacking energy: -116.443 Base-Backbone interact. energy: -0.064 local terms energy: -135.954601 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -27.472 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: 15 Temperature: 1.100000 Total energy: -314.556749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.556749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.556749 (E_RNA) where: Base-Base interactions energy: -173.709 where: short stacking energy: -82.561 Base-Backbone interact. energy: -0.539 local terms energy: -140.308783 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -20.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -267.729926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.729926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.729926 (E_RNA) where: Base-Base interactions energy: -136.747 where: short stacking energy: -78.063 Base-Backbone interact. energy: -0.165 local terms energy: -130.818788 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -16.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -182.247671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.247671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.247671 (E_RNA) where: Base-Base interactions energy: -69.168 where: short stacking energy: -59.167 Base-Backbone interact. energy: -1.620 local terms energy: -111.460266 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -9.021 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: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -175.589027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.589027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.589027 (E_RNA) where: Base-Base interactions energy: -68.364 where: short stacking energy: -53.167 Base-Backbone interact. energy: 0.859 local terms energy: -108.083235 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -6.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -177.071874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.071874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.071874 (E_RNA) where: Base-Base interactions energy: -59.415 where: short stacking energy: -53.923 Base-Backbone interact. energy: -0.816 local terms energy: -116.841408 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -0.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -147.932638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.932638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.932638 (E_RNA) where: Base-Base interactions energy: -49.866 where: short stacking energy: -40.908 Base-Backbone interact. energy: -0.609 local terms energy: -97.457732 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -0.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -502.065598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.065598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.065598 (E_RNA) where: Base-Base interactions energy: -329.812 where: short stacking energy: -156.191 Base-Backbone interact. energy: -0.493 local terms energy: -171.760817 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -456.407716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.407716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.407716 (E_RNA) where: Base-Base interactions energy: -302.098 where: short stacking energy: -131.640 Base-Backbone interact. energy: -0.314 local terms energy: -153.995780 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -29.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -455.013134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.013134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.013134 (E_RNA) where: Base-Base interactions energy: -307.349 where: short stacking energy: -125.232 Base-Backbone interact. energy: -1.342 local terms energy: -146.322338 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -33.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -374.591475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.591475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.591475 (E_RNA) where: Base-Base interactions energy: -238.031 where: short stacking energy: -122.634 Base-Backbone interact. energy: 0.308 local terms energy: -136.868010 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -29.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -336.556781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.556781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.556781 (E_RNA) where: Base-Base interactions energy: -202.340 where: short stacking energy: -105.586 Base-Backbone interact. energy: -1.078 local terms energy: -133.138498 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -18.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -281.431898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.431898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.431898 (E_RNA) where: Base-Base interactions energy: -155.827 where: short stacking energy: -89.851 Base-Backbone interact. energy: -0.341 local terms energy: -126.583866 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -19.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -174.999331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.999331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.999331 (E_RNA) where: Base-Base interactions energy: -64.825 where: short stacking energy: -57.872 Base-Backbone interact. energy: -0.033 local terms energy: -110.142179 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: 4.049 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: 16 Temperature: 1.250000 Total energy: -196.241992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.241992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.241992 (E_RNA) where: Base-Base interactions energy: -88.776 where: short stacking energy: -46.709 Base-Backbone interact. energy: -1.804 local terms energy: -105.661742 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: 8.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -158.704386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.704386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.704386 (E_RNA) where: Base-Base interactions energy: -49.392 where: short stacking energy: -47.225 Base-Backbone interact. energy: -0.570 local terms energy: -108.741784 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -2.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -146.698429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.698429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.698429 (E_RNA) where: Base-Base interactions energy: -48.263 where: short stacking energy: -29.681 Base-Backbone interact. energy: 0.153 local terms energy: -98.589041 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: 11.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -520.297754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.297754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.297754 (E_RNA) where: Base-Base interactions energy: -342.552 where: short stacking energy: -154.071 Base-Backbone interact. energy: -1.433 local terms energy: -176.312645 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -466.420044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.420044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.420044 (E_RNA) where: Base-Base interactions energy: -310.008 where: short stacking energy: -133.742 Base-Backbone interact. energy: -0.747 local terms energy: -155.664611 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -455.666194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.666194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.666194 (E_RNA) where: Base-Base interactions energy: -302.144 where: short stacking energy: -126.981 Base-Backbone interact. energy: -1.567 local terms energy: -151.955245 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -34.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -374.735527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.735527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.735527 (E_RNA) where: Base-Base interactions energy: -225.561 where: short stacking energy: -109.236 Base-Backbone interact. energy: -0.214 local terms energy: -148.960683 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -28.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -332.869948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.869948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.869948 (E_RNA) where: Base-Base interactions energy: -188.184 where: short stacking energy: -93.875 Base-Backbone interact. energy: -1.058 local terms energy: -143.628794 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -22.444 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: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -328.309263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.309263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.309263 (E_RNA) where: Base-Base interactions energy: -196.099 where: short stacking energy: -97.291 Base-Backbone interact. energy: -0.656 local terms energy: -131.554921 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -23.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -186.910256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.910256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.910256 (E_RNA) where: Base-Base interactions energy: -76.064 where: short stacking energy: -61.722 Base-Backbone interact. energy: -0.216 local terms energy: -110.630503 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -1.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -168.082525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.082525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.082525 (E_RNA) where: Base-Base interactions energy: -59.681 where: short stacking energy: -58.012 Base-Backbone interact. energy: 0.422 local terms energy: -108.823827 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -5.871 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: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -239.901495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.901495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.901495 (E_RNA) where: Base-Base interactions energy: -150.597 where: short stacking energy: -67.347 Base-Backbone interact. energy: 0.745 local terms energy: -90.049428 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -6.272 tors. eta vs tors. theta energy: 3.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -148.395129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.395129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.395129 (E_RNA) where: Base-Base interactions energy: -64.379 where: short stacking energy: -45.039 Base-Backbone interact. energy: -1.360 local terms energy: -82.655727 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: 7.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -518.330866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.330866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.330866 (E_RNA) where: Base-Base interactions energy: -334.883 where: short stacking energy: -153.060 Base-Backbone interact. energy: -0.755 local terms energy: -182.693131 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -493.621222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.621222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.621222 (E_RNA) where: Base-Base interactions energy: -320.901 where: short stacking energy: -125.772 Base-Backbone interact. energy: -0.552 local terms energy: -172.168181 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -40.598 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: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -461.080036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.080036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.080036 (E_RNA) where: Base-Base interactions energy: -306.552 where: short stacking energy: -122.424 Base-Backbone interact. energy: -1.148 local terms energy: -153.380375 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -32.632 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: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -394.605307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.605307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.605307 (E_RNA) where: Base-Base interactions energy: -238.252 where: short stacking energy: -113.157 Base-Backbone interact. energy: -0.584 local terms energy: -157.304340 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -31.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -339.978500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.978500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.978500 (E_RNA) where: Base-Base interactions energy: -217.044 where: short stacking energy: -100.274 Base-Backbone interact. energy: 0.841 local terms energy: -124.624622 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -285.789888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.789888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.789888 (E_RNA) where: Base-Base interactions energy: -165.781 where: short stacking energy: -84.011 Base-Backbone interact. energy: 0.518 local terms energy: -120.527550 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -13.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -181.590225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.590225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.590225 (E_RNA) where: Base-Base interactions energy: -76.519 where: short stacking energy: -56.737 Base-Backbone interact. energy: -0.230 local terms energy: -105.094319 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -10.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -179.212264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.212264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.212264 (E_RNA) where: Base-Base interactions energy: -76.034 where: short stacking energy: -48.614 Base-Backbone interact. energy: -0.737 local terms energy: -102.440956 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -4.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -168.236784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.236784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.236784 (E_RNA) where: Base-Base interactions energy: -64.977 where: short stacking energy: -49.813 Base-Backbone interact. energy: -0.283 local terms energy: -104.306072 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -0.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -253.674492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.674492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.674492 (E_RNA) where: Base-Base interactions energy: -153.671 where: short stacking energy: -69.214 Base-Backbone interact. energy: -0.216 local terms energy: -99.787320 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -5.855 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: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -524.900539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.900539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.900539 (E_RNA) where: Base-Base interactions energy: -339.401 where: short stacking energy: -156.067 Base-Backbone interact. energy: -1.138 local terms energy: -184.628524 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -36.608 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -484.392264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.392264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.392264 (E_RNA) where: Base-Base interactions energy: -310.364 where: short stacking energy: -137.518 Base-Backbone interact. energy: 0.810 local terms energy: -174.838140 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -479.191829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.191829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.191829 (E_RNA) where: Base-Base interactions energy: -303.464 where: short stacking energy: -136.568 Base-Backbone interact. energy: -1.371 local terms energy: -174.357006 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -45.418 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: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -374.250869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.250869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.250869 (E_RNA) where: Base-Base interactions energy: -230.476 where: short stacking energy: -104.291 Base-Backbone interact. energy: -0.253 local terms energy: -143.551324 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -20.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -343.326276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.326276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.326276 (E_RNA) where: Base-Base interactions energy: -200.344 where: short stacking energy: -104.519 Base-Backbone interact. energy: -0.645 local terms energy: -142.337820 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -23.114 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: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -284.406486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.406486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.406486 (E_RNA) where: Base-Base interactions energy: -152.614 where: short stacking energy: -77.848 Base-Backbone interact. energy: -0.160 local terms energy: -131.632255 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -15.184 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: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -186.982958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.982958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.982958 (E_RNA) where: Base-Base interactions energy: -76.296 where: short stacking energy: -62.632 Base-Backbone interact. energy: -1.567 local terms energy: -109.120339 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: 5.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -223.845878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.845878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.845878 (E_RNA) where: Base-Base interactions energy: -117.640 where: short stacking energy: -59.733 Base-Backbone interact. energy: -0.716 local terms energy: -105.489852 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: 0.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -152.742125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.742125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.742125 (E_RNA) where: Base-Base interactions energy: -53.059 where: short stacking energy: -45.692 Base-Backbone interact. energy: -0.719 local terms energy: -103.625319 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: 2.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.661 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -162.970690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.970690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.970690 (E_RNA) where: Base-Base interactions energy: -62.438 where: short stacking energy: -46.504 Base-Backbone interact. energy: 0.607 local terms energy: -101.139042 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -1.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -524.156223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.156223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.156223 (E_RNA) where: Base-Base interactions energy: -341.046 where: short stacking energy: -148.587 Base-Backbone interact. energy: -0.583 local terms energy: -182.922229 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -52.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -499.644440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.644440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.644440 (E_RNA) where: Base-Base interactions energy: -332.774 where: short stacking energy: -139.311 Base-Backbone interact. energy: -0.207 local terms energy: -166.663627 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -37.379 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: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -480.515273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.515273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.515273 (E_RNA) where: Base-Base interactions energy: -321.065 where: short stacking energy: -139.167 Base-Backbone interact. energy: 0.552 local terms energy: -160.002368 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -43.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -356.549045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.549045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.549045 (E_RNA) where: Base-Base interactions energy: -221.925 where: short stacking energy: -107.589 Base-Backbone interact. energy: 3.914 local terms energy: -138.538019 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -17.147 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: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -350.186419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.186419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.186419 (E_RNA) where: Base-Base interactions energy: -228.171 where: short stacking energy: -89.222 Base-Backbone interact. energy: 2.468 local terms energy: -124.483864 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -15.473 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: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -281.300874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.300874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.300874 (E_RNA) where: Base-Base interactions energy: -156.010 where: short stacking energy: -74.340 Base-Backbone interact. energy: -0.638 local terms energy: -124.653013 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -17.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -198.180991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.180991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.180991 (E_RNA) where: Base-Base interactions energy: -84.887 where: short stacking energy: -44.269 Base-Backbone interact. energy: 0.749 local terms energy: -114.042758 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -4.851 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: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -236.103858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.103858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.103858 (E_RNA) where: Base-Base interactions energy: -113.058 where: short stacking energy: -80.168 Base-Backbone interact. energy: -0.877 local terms energy: -122.169039 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -11.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -174.437421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.437421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.437421 (E_RNA) where: Base-Base interactions energy: -64.357 where: short stacking energy: -51.323 Base-Backbone interact. energy: -0.604 local terms energy: -110.339281 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: 0.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -157.715143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.715143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.715143 (E_RNA) where: Base-Base interactions energy: -76.841 where: short stacking energy: -39.730 Base-Backbone interact. energy: -0.916 local terms energy: -79.957361 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -6.139 tors. eta vs tors. theta energy: 7.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -512.183730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.183730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.183730 (E_RNA) where: Base-Base interactions energy: -344.195 where: short stacking energy: -137.964 Base-Backbone interact. energy: -2.101 local terms energy: -165.887474 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -37.823 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -499.453077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.453077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.453077 (E_RNA) where: Base-Base interactions energy: -326.394 where: short stacking energy: -161.813 Base-Backbone interact. energy: -1.526 local terms energy: -171.533926 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -485.377243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.377243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.377243 (E_RNA) where: Base-Base interactions energy: -320.969 where: short stacking energy: -132.022 Base-Backbone interact. energy: -0.170 local terms energy: -164.237830 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -375.864718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.864718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.864718 (E_RNA) where: Base-Base interactions energy: -232.260 where: short stacking energy: -116.277 Base-Backbone interact. energy: 0.795 local terms energy: -144.399758 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -22.282 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: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -360.641818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.641818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.641818 (E_RNA) where: Base-Base interactions energy: -215.862 where: short stacking energy: -107.792 Base-Backbone interact. energy: -0.260 local terms energy: -144.519526 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -21.200 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: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -287.198745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.198745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.198745 (E_RNA) where: Base-Base interactions energy: -159.723 where: short stacking energy: -83.871 Base-Backbone interact. energy: 1.857 local terms energy: -129.332247 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -18.577 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: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -179.545775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.545775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.545775 (E_RNA) where: Base-Base interactions energy: -72.527 where: short stacking energy: -57.222 Base-Backbone interact. energy: -0.083 local terms energy: -107.209066 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -1.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -217.420741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.420741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.420741 (E_RNA) where: Base-Base interactions energy: -118.619 where: short stacking energy: -58.919 Base-Backbone interact. energy: -0.263 local terms energy: -98.539022 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -6.105 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: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -150.965816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.965816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.965816 (E_RNA) where: Base-Base interactions energy: -50.015 where: short stacking energy: -40.232 Base-Backbone interact. energy: 0.385 local terms energy: -101.336513 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: 1.061 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: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -173.822562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.822562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.822562 (E_RNA) where: Base-Base interactions energy: -70.977 where: short stacking energy: -59.834 Base-Backbone interact. energy: -0.522 local terms energy: -102.323593 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: 2.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -515.197886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.197886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.197886 (E_RNA) where: Base-Base interactions energy: -340.190 where: short stacking energy: -146.709 Base-Backbone interact. energy: -1.667 local terms energy: -173.341093 where: bonds (distance) C4'-P energy: -37.517 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -37.585 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -42.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -507.615223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.615223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.615223 (E_RNA) where: Base-Base interactions energy: -348.956 where: short stacking energy: -156.329 Base-Backbone interact. energy: -1.030 local terms energy: -157.629478 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -489.646448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.646448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.646448 (E_RNA) where: Base-Base interactions energy: -330.890 where: short stacking energy: -118.933 Base-Backbone interact. energy: 0.004 local terms energy: -158.759712 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -376.184681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.184681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.184681 (E_RNA) where: Base-Base interactions energy: -234.274 where: short stacking energy: -124.448 Base-Backbone interact. energy: -0.042 local terms energy: -141.869173 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -17.701 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: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -382.147206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.147206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.147206 (E_RNA) where: Base-Base interactions energy: -240.695 where: short stacking energy: -110.053 Base-Backbone interact. energy: 0.779 local terms energy: -142.231288 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -31.190 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: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -287.992576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.992576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.992576 (E_RNA) where: Base-Base interactions energy: -167.238 where: short stacking energy: -84.741 Base-Backbone interact. energy: 1.779 local terms energy: -122.533098 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -16.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -230.225264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.225264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.225264 (E_RNA) where: Base-Base interactions energy: -109.723 where: short stacking energy: -68.250 Base-Backbone interact. energy: -0.380 local terms energy: -120.800695 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -5.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -164.177752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.177752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.177752 (E_RNA) where: Base-Base interactions energy: -66.395 where: short stacking energy: -57.906 Base-Backbone interact. energy: -0.784 local terms energy: -96.998996 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -6.596 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: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -175.605818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.605818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.605818 (E_RNA) where: Base-Base interactions energy: -79.225 where: short stacking energy: -35.667 Base-Backbone interact. energy: -0.016 local terms energy: -96.364145 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: 5.117 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: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -150.206478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.206478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.206478 (E_RNA) where: Base-Base interactions energy: -57.562 where: short stacking energy: -38.264 Base-Backbone interact. energy: -0.862 local terms energy: -93.312712 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: 5.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -526.016914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.016914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.016914 (E_RNA) where: Base-Base interactions energy: -352.791 where: short stacking energy: -148.208 Base-Backbone interact. energy: -0.156 local terms energy: -173.069984 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -45.699 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: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -502.115632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.115632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.115632 (E_RNA) where: Base-Base interactions energy: -327.537 where: short stacking energy: -152.814 Base-Backbone interact. energy: -0.191 local terms energy: -174.388152 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -45.589 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: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -487.988440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.988440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.988440 (E_RNA) where: Base-Base interactions energy: -333.382 where: short stacking energy: -141.889 Base-Backbone interact. energy: -0.577 local terms energy: -154.029814 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -398.171355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.171355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.171355 (E_RNA) where: Base-Base interactions energy: -246.335 where: short stacking energy: -100.571 Base-Backbone interact. energy: -0.537 local terms energy: -151.299517 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -24.151 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: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -355.105861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.105861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.105861 (E_RNA) where: Base-Base interactions energy: -216.593 where: short stacking energy: -92.794 Base-Backbone interact. energy: -0.641 local terms energy: -138.221988 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -23.403 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: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -286.284225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.284225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.284225 (E_RNA) where: Base-Base interactions energy: -150.036 where: short stacking energy: -72.346 Base-Backbone interact. energy: -0.718 local terms energy: -135.530108 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -18.934 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: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -251.020737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.020737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.020737 (E_RNA) where: Base-Base interactions energy: -134.985 where: short stacking energy: -73.260 Base-Backbone interact. energy: -0.243 local terms energy: -115.791869 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -11.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -192.958523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.958523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.958523 (E_RNA) where: Base-Base interactions energy: -81.931 where: short stacking energy: -72.679 Base-Backbone interact. energy: -0.843 local terms energy: -110.183789 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -5.602 tors. eta vs tors. theta energy: -7.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -152.255336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.255336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.255336 (E_RNA) where: Base-Base interactions energy: -56.311 where: short stacking energy: -56.311 Base-Backbone interact. energy: 0.981 local terms energy: -96.924918 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -3.939 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: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -155.958005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.958005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.958005 (E_RNA) where: Base-Base interactions energy: -59.803 where: short stacking energy: -40.469 Base-Backbone interact. energy: -2.756 local terms energy: -93.398998 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: 5.471 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: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -523.502211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.502211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.502211 (E_RNA) where: Base-Base interactions energy: -359.732 where: short stacking energy: -134.152 Base-Backbone interact. energy: -1.463 local terms energy: -162.306702 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -19.761 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: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -500.066112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.066112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.066112 (E_RNA) where: Base-Base interactions energy: -331.366 where: short stacking energy: -149.850 Base-Backbone interact. energy: -1.121 local terms energy: -167.579389 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -36.323 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -45.206 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: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -483.195675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.195675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.195675 (E_RNA) where: Base-Base interactions energy: -315.033 where: short stacking energy: -141.205 Base-Backbone interact. energy: -0.431 local terms energy: -167.732269 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -435.110120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.110120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.110120 (E_RNA) where: Base-Base interactions energy: -276.535 where: short stacking energy: -130.772 Base-Backbone interact. energy: -0.345 local terms energy: -158.230187 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -355.302375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.302375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.302375 (E_RNA) where: Base-Base interactions energy: -213.939 where: short stacking energy: -100.273 Base-Backbone interact. energy: -1.175 local terms energy: -140.785766 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -27.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -319.965150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.965150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.965150 (E_RNA) where: Base-Base interactions energy: -185.794 where: short stacking energy: -88.809 Base-Backbone interact. energy: -0.879 local terms energy: -133.291831 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -15.276 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: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -292.971807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.971807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.971807 (E_RNA) where: Base-Base interactions energy: -172.417 where: short stacking energy: -75.223 Base-Backbone interact. energy: -1.193 local terms energy: -119.362415 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -11.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -185.971174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.971174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.971174 (E_RNA) where: Base-Base interactions energy: -79.632 where: short stacking energy: -65.523 Base-Backbone interact. energy: -0.701 local terms energy: -105.637940 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -38.515 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -7.132 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: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -161.149635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.149635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.149635 (E_RNA) where: Base-Base interactions energy: -46.711 where: short stacking energy: -44.411 Base-Backbone interact. energy: -0.491 local terms energy: -113.947418 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -34.920 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -2.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -164.204602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.204602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.204602 (E_RNA) where: Base-Base interactions energy: -59.576 where: short stacking energy: -46.760 Base-Backbone interact. energy: 0.001 local terms energy: -104.629742 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -5.273 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: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -538.096367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.096367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.096367 (E_RNA) where: Base-Base interactions energy: -360.332 where: short stacking energy: -157.743 Base-Backbone interact. energy: -0.033 local terms energy: -177.730434 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -502.811612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.811612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.811612 (E_RNA) where: Base-Base interactions energy: -338.121 where: short stacking energy: -136.936 Base-Backbone interact. energy: 0.060 local terms energy: -164.750643 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -488.708707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.708707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.708707 (E_RNA) where: Base-Base interactions energy: -320.352 where: short stacking energy: -134.951 Base-Backbone interact. energy: -0.558 local terms energy: -167.799122 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -37.333 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -395.492171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.492171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.492171 (E_RNA) where: Base-Base interactions energy: -255.221 where: short stacking energy: -114.676 Base-Backbone interact. energy: -0.081 local terms energy: -140.190882 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -22.360 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: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -319.808022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.808022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.808022 (E_RNA) where: Base-Base interactions energy: -197.484 where: short stacking energy: -85.670 Base-Backbone interact. energy: -1.051 local terms energy: -121.272660 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -16.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -309.286058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.286058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.286058 (E_RNA) where: Base-Base interactions energy: -197.894 where: short stacking energy: -85.240 Base-Backbone interact. energy: -0.896 local terms energy: -110.495782 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -5.366 tors. eta vs tors. theta energy: -19.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -289.202410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.202410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.202410 (E_RNA) where: Base-Base interactions energy: -161.424 where: short stacking energy: -87.373 Base-Backbone interact. energy: -0.312 local terms energy: -127.466675 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -26.010 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: 25 Temperature: 1.250000 Total energy: -178.373412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.373412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.373412 (E_RNA) where: Base-Base interactions energy: -72.042 where: short stacking energy: -62.911 Base-Backbone interact. energy: 1.469 local terms energy: -107.800604 where: bonds (distance) C4'-P energy: -12.043 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -16.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -161.640116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.640116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.640116 (E_RNA) where: Base-Base interactions energy: -51.799 where: short stacking energy: -48.019 Base-Backbone interact. energy: -0.783 local terms energy: -109.058007 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: 3.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -151.608897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.608897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.608897 (E_RNA) where: Base-Base interactions energy: -52.433 where: short stacking energy: -52.324 Base-Backbone interact. energy: 0.230 local terms energy: -99.405933 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -18.632 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: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -532.958595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.958595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.958595 (E_RNA) where: Base-Base interactions energy: -366.487 where: short stacking energy: -144.169 Base-Backbone interact. energy: -0.631 local terms energy: -165.840745 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -503.006224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.006224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.006224 (E_RNA) where: Base-Base interactions energy: -331.126 where: short stacking energy: -140.373 Base-Backbone interact. energy: -1.595 local terms energy: -170.285400 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -493.164635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.164635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.164635 (E_RNA) where: Base-Base interactions energy: -319.262 where: short stacking energy: -141.941 Base-Backbone interact. energy: -0.483 local terms energy: -173.419719 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -42.323 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: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -398.343497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.343497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.343497 (E_RNA) where: Base-Base interactions energy: -254.094 where: short stacking energy: -105.199 Base-Backbone interact. energy: -0.440 local terms energy: -143.809218 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -30.190 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: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -369.980709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.980709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.980709 (E_RNA) where: Base-Base interactions energy: -228.938 where: short stacking energy: -116.379 Base-Backbone interact. energy: -0.616 local terms energy: -140.427515 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -31.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -309.983931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.983931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.983931 (E_RNA) where: Base-Base interactions energy: -175.661 where: short stacking energy: -95.867 Base-Backbone interact. energy: -0.111 local terms energy: -140.644732 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -27.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.433 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -279.675559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.675559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.675559 (E_RNA) where: Base-Base interactions energy: -157.940 where: short stacking energy: -79.327 Base-Backbone interact. energy: -0.358 local terms energy: -121.378324 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -14.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -165.461276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.461276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.461276 (E_RNA) where: Base-Base interactions energy: -57.930 where: short stacking energy: -44.002 Base-Backbone interact. energy: -0.838 local terms energy: -106.693572 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: 1.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -154.264423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.264423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.264423 (E_RNA) where: Base-Base interactions energy: -42.106 where: short stacking energy: -34.675 Base-Backbone interact. energy: -1.075 local terms energy: -111.083106 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: 3.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -155.918617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.918617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.918617 (E_RNA) where: Base-Base interactions energy: -39.427 where: short stacking energy: -39.313 Base-Backbone interact. energy: -1.293 local terms energy: -115.199361 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -4.305 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: 27 Temperature: 0.900000 Total energy: -536.703303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.703303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.703303 (E_RNA) where: Base-Base interactions energy: -359.502 where: short stacking energy: -148.095 Base-Backbone interact. energy: -1.239 local terms energy: -175.962304 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -507.273966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.273966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.273966 (E_RNA) where: Base-Base interactions energy: -328.313 where: short stacking energy: -154.333 Base-Backbone interact. energy: -0.517 local terms energy: -178.444168 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -478.575624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.575624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.575624 (E_RNA) where: Base-Base interactions energy: -326.303 where: short stacking energy: -138.296 Base-Backbone interact. energy: -1.222 local terms energy: -151.050633 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -418.154705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.154705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.154705 (E_RNA) where: Base-Base interactions energy: -277.165 where: short stacking energy: -112.319 Base-Backbone interact. energy: -0.106 local terms energy: -140.883469 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -396.611973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.611973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.611973 (E_RNA) where: Base-Base interactions energy: -258.096 where: short stacking energy: -111.396 Base-Backbone interact. energy: -0.774 local terms energy: -137.742284 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -19.654 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: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -327.043777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.043777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.043777 (E_RNA) where: Base-Base interactions energy: -203.651 where: short stacking energy: -94.392 Base-Backbone interact. energy: 0.350 local terms energy: -123.742747 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -17.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -260.740282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.740282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.740282 (E_RNA) where: Base-Base interactions energy: -135.921 where: short stacking energy: -77.268 Base-Backbone interact. energy: -0.632 local terms energy: -124.187272 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -7.312 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: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -205.210169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.210169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.210169 (E_RNA) where: Base-Base interactions energy: -104.887 where: short stacking energy: -57.716 Base-Backbone interact. energy: 0.471 local terms energy: -100.794397 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -0.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -176.954423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.954423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.954423 (E_RNA) where: Base-Base interactions energy: -64.988 where: short stacking energy: -41.844 Base-Backbone interact. energy: 0.544 local terms energy: -112.510147 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -34.521 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -10.365 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: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -150.293411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.293411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.293411 (E_RNA) where: Base-Base interactions energy: -49.681 where: short stacking energy: -49.681 Base-Backbone interact. energy: -1.753 local terms energy: -98.858671 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -1.435 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: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -518.742603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.742603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.742603 (E_RNA) where: Base-Base interactions energy: -334.199 where: short stacking energy: -152.787 Base-Backbone interact. energy: -0.015 local terms energy: -184.528666 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -507.912196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.912196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.912196 (E_RNA) where: Base-Base interactions energy: -343.082 where: short stacking energy: -146.950 Base-Backbone interact. energy: 0.466 local terms energy: -165.296216 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -20.060 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: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -450.955132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.955132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.955132 (E_RNA) where: Base-Base interactions energy: -305.008 where: short stacking energy: -131.462 Base-Backbone interact. energy: -0.528 local terms energy: -145.418902 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -461.443610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.443610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.443610 (E_RNA) where: Base-Base interactions energy: -307.977 where: short stacking energy: -131.170 Base-Backbone interact. energy: -0.735 local terms energy: -152.731632 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -405.791459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.791459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.791459 (E_RNA) where: Base-Base interactions energy: -249.494 where: short stacking energy: -122.919 Base-Backbone interact. energy: -0.567 local terms energy: -155.731061 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -30.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -276.229841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.229841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.229841 (E_RNA) where: Base-Base interactions energy: -154.638 where: short stacking energy: -86.839 Base-Backbone interact. energy: 2.614 local terms energy: -124.206339 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -20.633 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: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -283.904150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.904150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.904150 (E_RNA) where: Base-Base interactions energy: -156.009 where: short stacking energy: -103.062 Base-Backbone interact. energy: 1.103 local terms energy: -128.998200 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -22.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -170.677244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.677244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.677244 (E_RNA) where: Base-Base interactions energy: -57.496 where: short stacking energy: -28.426 Base-Backbone interact. energy: 3.123 local terms energy: -116.304099 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: 1.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -160.283028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.283028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.283028 (E_RNA) where: Base-Base interactions energy: -54.569 where: short stacking energy: -39.714 Base-Backbone interact. energy: 0.052 local terms energy: -105.766303 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -0.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -156.640518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.640518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.640518 (E_RNA) where: Base-Base interactions energy: -60.798 where: short stacking energy: -33.749 Base-Backbone interact. energy: -0.290 local terms energy: -96.532923 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: 5.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -521.619996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.619996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.619996 (E_RNA) where: Base-Base interactions energy: -335.854 where: short stacking energy: -149.552 Base-Backbone interact. energy: -0.373 local terms energy: -185.393639 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -38.824 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -475.806454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.806454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.806454 (E_RNA) where: Base-Base interactions energy: -322.607 where: short stacking energy: -127.789 Base-Backbone interact. energy: -0.611 local terms energy: -152.588258 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -29.667 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: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -500.432288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.432288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.432288 (E_RNA) where: Base-Base interactions energy: -334.845 where: short stacking energy: -146.122 Base-Backbone interact. energy: 0.467 local terms energy: -166.054437 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -464.816507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.816507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.816507 (E_RNA) where: Base-Base interactions energy: -304.257 where: short stacking energy: -132.341 Base-Backbone interact. energy: 3.924 local terms energy: -164.483639 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -24.628 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: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -426.650944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.650944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.650944 (E_RNA) where: Base-Base interactions energy: -289.266 where: short stacking energy: -125.664 Base-Backbone interact. energy: -1.124 local terms energy: -136.260434 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -22.387 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: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -263.060618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.060618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.060618 (E_RNA) where: Base-Base interactions energy: -136.700 where: short stacking energy: -68.871 Base-Backbone interact. energy: -0.813 local terms energy: -125.548039 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -14.539 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: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -278.646786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.646786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.646786 (E_RNA) where: Base-Base interactions energy: -158.748 where: short stacking energy: -74.156 Base-Backbone interact. energy: -0.371 local terms energy: -119.528483 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -12.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -188.047316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.047316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.047316 (E_RNA) where: Base-Base interactions energy: -70.260 where: short stacking energy: -61.851 Base-Backbone interact. energy: -1.595 local terms energy: -116.192037 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -11.386 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: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -161.803378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.803378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.803378 (E_RNA) where: Base-Base interactions energy: -48.563 where: short stacking energy: -40.522 Base-Backbone interact. energy: -0.995 local terms energy: -112.245137 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -2.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -164.253952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.253952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.253952 (E_RNA) where: Base-Base interactions energy: -63.500 where: short stacking energy: -46.338 Base-Backbone interact. energy: -0.676 local terms energy: -102.413729 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -6.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -530.788487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.788487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.788487 (E_RNA) where: Base-Base interactions energy: -351.331 where: short stacking energy: -154.718 Base-Backbone interact. energy: -0.227 local terms energy: -179.229923 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -470.759845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.759845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.759845 (E_RNA) where: Base-Base interactions energy: -311.924 where: short stacking energy: -137.224 Base-Backbone interact. energy: -0.013 local terms energy: -158.822606 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -507.023861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.023861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.023861 (E_RNA) where: Base-Base interactions energy: -332.341 where: short stacking energy: -146.669 Base-Backbone interact. energy: -0.354 local terms energy: -174.328679 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -459.152120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.152120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.152120 (E_RNA) where: Base-Base interactions energy: -292.852 where: short stacking energy: -128.635 Base-Backbone interact. energy: -0.726 local terms energy: -165.574517 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -423.587397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.587397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.587397 (E_RNA) where: Base-Base interactions energy: -280.472 where: short stacking energy: -120.249 Base-Backbone interact. energy: -0.466 local terms energy: -142.649484 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -29.867 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: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -244.356714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.356714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.356714 (E_RNA) where: Base-Base interactions energy: -130.410 where: short stacking energy: -67.151 Base-Backbone interact. energy: 0.190 local terms energy: -114.136943 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -6.957 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: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -283.854420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.854420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.854420 (E_RNA) where: Base-Base interactions energy: -151.557 where: short stacking energy: -84.012 Base-Backbone interact. energy: 0.433 local terms energy: -132.730513 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -14.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -172.885835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.885835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.885835 (E_RNA) where: Base-Base interactions energy: -64.882 where: short stacking energy: -41.105 Base-Backbone interact. energy: -0.211 local terms energy: -109.488303 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: 1.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -155.536044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.536044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.536044 (E_RNA) where: Base-Base interactions energy: -56.691 where: short stacking energy: -43.301 Base-Backbone interact. energy: -1.125 local terms energy: -102.989884 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -4.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.270 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -163.333141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.333141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.333141 (E_RNA) where: Base-Base interactions energy: -64.748 where: short stacking energy: -51.972 Base-Backbone interact. energy: 0.568 local terms energy: -99.153076 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -1.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -522.703526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.703526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.703526 (E_RNA) where: Base-Base interactions energy: -338.445 where: short stacking energy: -144.197 Base-Backbone interact. energy: -0.313 local terms energy: -183.945175 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -46.363 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: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -505.156934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.156934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.156934 (E_RNA) where: Base-Base interactions energy: -327.864 where: short stacking energy: -139.138 Base-Backbone interact. energy: -1.660 local terms energy: -175.632480 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -45.040 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: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -482.915588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.915588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.915588 (E_RNA) where: Base-Base interactions energy: -318.936 where: short stacking energy: -128.948 Base-Backbone interact. energy: -0.929 local terms energy: -163.050278 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -39.358 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: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -489.996400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.996400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.996400 (E_RNA) where: Base-Base interactions energy: -332.313 where: short stacking energy: -138.884 Base-Backbone interact. energy: 1.868 local terms energy: -159.551550 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -439.517566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.517566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.517566 (E_RNA) where: Base-Base interactions energy: -283.481 where: short stacking energy: -127.158 Base-Backbone interact. energy: 0.430 local terms energy: -156.466620 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -36.129 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: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -297.306428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.306428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.306428 (E_RNA) where: Base-Base interactions energy: -173.584 where: short stacking energy: -79.902 Base-Backbone interact. energy: -0.764 local terms energy: -123.092427 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -5.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -190.806182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.806182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.806182 (E_RNA) where: Base-Base interactions energy: -69.961 where: short stacking energy: -64.880 Base-Backbone interact. energy: -1.505 local terms energy: -119.340194 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -10.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -172.556876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.556876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.556876 (E_RNA) where: Base-Base interactions energy: -66.710 where: short stacking energy: -66.170 Base-Backbone interact. energy: -0.786 local terms energy: -105.060875 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -2.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -177.510288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.510288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.510288 (E_RNA) where: Base-Base interactions energy: -61.848 where: short stacking energy: -41.586 Base-Backbone interact. energy: -0.835 local terms energy: -114.827122 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: 5.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -154.972585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.972585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.972585 (E_RNA) where: Base-Base interactions energy: -41.966 where: short stacking energy: -28.346 Base-Backbone interact. energy: -1.196 local terms energy: -111.811178 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -4.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -557.654492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.654492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.654492 (E_RNA) where: Base-Base interactions energy: -383.852 where: short stacking energy: -164.763 Base-Backbone interact. energy: -0.266 local terms energy: -173.536235 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -494.651759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.651759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.651759 (E_RNA) where: Base-Base interactions energy: -317.629 where: short stacking energy: -134.816 Base-Backbone interact. energy: -2.318 local terms energy: -174.704723 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -483.466716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.466716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.466716 (E_RNA) where: Base-Base interactions energy: -316.314 where: short stacking energy: -140.596 Base-Backbone interact. energy: 0.693 local terms energy: -167.846121 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -38.116 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: 32 Temperature: 1.050000 Total energy: -476.054014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.054014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.054014 (E_RNA) where: Base-Base interactions energy: -316.225 where: short stacking energy: -115.722 Base-Backbone interact. energy: -0.592 local terms energy: -159.236533 where: bonds (distance) C4'-P energy: -33.563 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -39.922 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: 32 Temperature: 1.100000 Total energy: -411.789497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.789497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.789497 (E_RNA) where: Base-Base interactions energy: -277.201 where: short stacking energy: -122.532 Base-Backbone interact. energy: 3.588 local terms energy: -138.176162 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -31.932 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: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -298.479690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.479690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.479690 (E_RNA) where: Base-Base interactions energy: -164.321 where: short stacking energy: -77.816 Base-Backbone interact. energy: -0.845 local terms energy: -133.313618 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -15.013 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: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -190.653205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.653205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.653205 (E_RNA) where: Base-Base interactions energy: -73.305 where: short stacking energy: -62.025 Base-Backbone interact. energy: 2.227 local terms energy: -119.998887 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -13.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -158.888306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.888306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.888306 (E_RNA) where: Base-Base interactions energy: -56.141 where: short stacking energy: -45.561 Base-Backbone interact. energy: 6.750 local terms energy: -109.497435 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: 1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -171.915684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.915684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.915684 (E_RNA) where: Base-Base interactions energy: -61.807 where: short stacking energy: -54.736 Base-Backbone interact. energy: -0.877 local terms energy: -109.232387 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -9.451 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: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -148.312522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.312522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.312522 (E_RNA) where: Base-Base interactions energy: -57.535 where: short stacking energy: -28.649 Base-Backbone interact. energy: 2.829 local terms energy: -93.607065 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: 8.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -534.790979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.790979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.790979 (E_RNA) where: Base-Base interactions energy: -369.110 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.322 local terms energy: -165.359278 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -45.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -498.956996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.956996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.956996 (E_RNA) where: Base-Base interactions energy: -335.475 where: short stacking energy: -146.915 Base-Backbone interact. energy: -0.001 local terms energy: -163.480995 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -35.083 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -38.242 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: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -488.955231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.955231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.955231 (E_RNA) where: Base-Base interactions energy: -319.454 where: short stacking energy: -137.335 Base-Backbone interact. energy: -1.032 local terms energy: -168.469245 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -466.110248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.110248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.110248 (E_RNA) where: Base-Base interactions energy: -316.811 where: short stacking energy: -121.768 Base-Backbone interact. energy: 0.292 local terms energy: -149.591276 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -33.456 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: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -404.729890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.729890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.729890 (E_RNA) where: Base-Base interactions energy: -256.467 where: short stacking energy: -106.174 Base-Backbone interact. energy: -0.080 local terms energy: -148.183701 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -29.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -274.697421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.697421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.697421 (E_RNA) where: Base-Base interactions energy: -143.110 where: short stacking energy: -74.210 Base-Backbone interact. energy: -0.292 local terms energy: -132.315606 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -11.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -200.816511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.816511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.816511 (E_RNA) where: Base-Base interactions energy: -97.043 where: short stacking energy: -65.211 Base-Backbone interact. energy: -0.623 local terms energy: -103.150106 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -0.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -171.748174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.748174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.748174 (E_RNA) where: Base-Base interactions energy: -67.315 where: short stacking energy: -40.825 Base-Backbone interact. energy: 2.171 local terms energy: -106.604331 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: 9.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -146.593008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.593008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.593008 (E_RNA) where: Base-Base interactions energy: -36.893 where: short stacking energy: -35.149 Base-Backbone interact. energy: -1.295 local terms energy: -108.405163 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: 4.323 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: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -145.307692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.307692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.307692 (E_RNA) where: Base-Base interactions energy: -47.808 where: short stacking energy: -24.126 Base-Backbone interact. energy: 1.171 local terms energy: -98.670685 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: 11.302 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: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -546.478127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.478127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.478127 (E_RNA) where: Base-Base interactions energy: -368.555 where: short stacking energy: -159.669 Base-Backbone interact. energy: -0.276 local terms energy: -177.647333 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -494.260965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.260965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.260965 (E_RNA) where: Base-Base interactions energy: -327.490 where: short stacking energy: -144.559 Base-Backbone interact. energy: -1.240 local terms energy: -165.530541 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -44.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -484.386501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.386501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.386501 (E_RNA) where: Base-Base interactions energy: -327.779 where: short stacking energy: -137.780 Base-Backbone interact. energy: 0.392 local terms energy: -157.179420 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -505.017596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.017596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.017596 (E_RNA) where: Base-Base interactions energy: -326.556 where: short stacking energy: -161.620 Base-Backbone interact. energy: 0.680 local terms energy: -179.142225 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -396.166372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.166372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.166372 (E_RNA) where: Base-Base interactions energy: -262.439 where: short stacking energy: -108.010 Base-Backbone interact. energy: -1.366 local terms energy: -132.361479 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -24.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -290.365227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.365227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.365227 (E_RNA) where: Base-Base interactions energy: -172.070 where: short stacking energy: -87.888 Base-Backbone interact. energy: 0.124 local terms energy: -118.918965 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -12.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -208.403097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.403097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.403097 (E_RNA) where: Base-Base interactions energy: -90.193 where: short stacking energy: -66.309 Base-Backbone interact. energy: -0.444 local terms energy: -117.765986 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -7.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -166.447354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.447354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.447354 (E_RNA) where: Base-Base interactions energy: -61.681 where: short stacking energy: -56.522 Base-Backbone interact. energy: -0.738 local terms energy: -104.028490 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -1.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -181.459920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.459920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.459920 (E_RNA) where: Base-Base interactions energy: -72.138 where: short stacking energy: -53.221 Base-Backbone interact. energy: -0.122 local terms energy: -109.199640 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: 1.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -155.046709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.046709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.046709 (E_RNA) where: Base-Base interactions energy: -59.448 where: short stacking energy: -45.952 Base-Backbone interact. energy: -0.620 local terms energy: -94.978613 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: 1.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -546.996306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.996306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.996306 (E_RNA) where: Base-Base interactions energy: -364.483 where: short stacking energy: -167.993 Base-Backbone interact. energy: -0.191 local terms energy: -182.322280 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -38.078 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -54.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -506.556439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.556439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.556439 (E_RNA) where: Base-Base interactions energy: -332.309 where: short stacking energy: -155.223 Base-Backbone interact. energy: -0.528 local terms energy: -173.719392 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -48.656 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: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -504.354718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.354718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.354718 (E_RNA) where: Base-Base interactions energy: -333.201 where: short stacking energy: -144.987 Base-Backbone interact. energy: -0.934 local terms energy: -170.220072 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -470.327238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.327238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.327238 (E_RNA) where: Base-Base interactions energy: -303.990 where: short stacking energy: -139.810 Base-Backbone interact. energy: -0.456 local terms energy: -165.881616 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -40.630 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: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -393.854224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.854224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.854224 (E_RNA) where: Base-Base interactions energy: -242.404 where: short stacking energy: -96.970 Base-Backbone interact. energy: -1.081 local terms energy: -150.926174 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -26.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -337.777908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.777908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.777908 (E_RNA) where: Base-Base interactions energy: -202.888 where: short stacking energy: -103.381 Base-Backbone interact. energy: -0.448 local terms energy: -135.083906 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -19.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -224.686810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.686810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.686810 (E_RNA) where: Base-Base interactions energy: -93.493 where: short stacking energy: -63.392 Base-Backbone interact. energy: -0.778 local terms energy: -130.415281 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -13.351 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: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -168.730221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.730221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.730221 (E_RNA) where: Base-Base interactions energy: -61.183 where: short stacking energy: -44.371 Base-Backbone interact. energy: -0.463 local terms energy: -107.084540 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: 6.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -181.841838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.841838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.841838 (E_RNA) where: Base-Base interactions energy: -74.239 where: short stacking energy: -60.589 Base-Backbone interact. energy: 0.221 local terms energy: -107.824208 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -3.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -154.058514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.058514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.058514 (E_RNA) where: Base-Base interactions energy: -52.201 where: short stacking energy: -49.160 Base-Backbone interact. energy: -0.436 local terms energy: -101.421043 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -5.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -537.744848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.744848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.744848 (E_RNA) where: Base-Base interactions energy: -355.849 where: short stacking energy: -154.913 Base-Backbone interact. energy: -0.099 local terms energy: -181.796893 where: bonds (distance) C4'-P energy: -35.547 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -53.135 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: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -492.785958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.785958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.785958 (E_RNA) where: Base-Base interactions energy: -337.924 where: short stacking energy: -135.042 Base-Backbone interact. energy: -0.950 local terms energy: -153.911805 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -37.743 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: 36 Temperature: 1.000000 Total energy: -499.039289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.039289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.039289 (E_RNA) where: Base-Base interactions energy: -337.440 where: short stacking energy: -144.072 Base-Backbone interact. energy: -1.212 local terms energy: -160.386416 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -24.598 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: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -455.647353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.647353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.647353 (E_RNA) where: Base-Base interactions energy: -304.361 where: short stacking energy: -132.118 Base-Backbone interact. energy: -0.187 local terms energy: -151.099506 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -427.633544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.633544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.633544 (E_RNA) where: Base-Base interactions energy: -279.726 where: short stacking energy: -113.031 Base-Backbone interact. energy: -0.618 local terms energy: -147.461056 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -18.917 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: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -363.455362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.455362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.455362 (E_RNA) where: Base-Base interactions energy: -247.610 where: short stacking energy: -97.395 Base-Backbone interact. energy: -1.008 local terms energy: -114.837054 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -17.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -194.733502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.733502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.733502 (E_RNA) where: Base-Base interactions energy: -78.634 where: short stacking energy: -66.225 Base-Backbone interact. energy: 0.513 local terms energy: -116.612090 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -8.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -161.011676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.011676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.011676 (E_RNA) where: Base-Base interactions energy: -48.582 where: short stacking energy: -42.126 Base-Backbone interact. energy: 0.377 local terms energy: -112.806224 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: 2.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -174.532857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.532857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.532857 (E_RNA) where: Base-Base interactions energy: -72.137 where: short stacking energy: -70.064 Base-Backbone interact. energy: 0.210 local terms energy: -102.605854 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -4.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -145.510898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.510898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.510898 (E_RNA) where: Base-Base interactions energy: -46.789 where: short stacking energy: -35.499 Base-Backbone interact. energy: -0.111 local terms energy: -98.610444 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: 3.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -548.862308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.862308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.862308 (E_RNA) where: Base-Base interactions energy: -371.393 where: short stacking energy: -149.493 Base-Backbone interact. energy: -0.284 local terms energy: -177.185195 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -45.079 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: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -489.167658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.167658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.167658 (E_RNA) where: Base-Base interactions energy: -327.392 where: short stacking energy: -134.603 Base-Backbone interact. energy: -0.400 local terms energy: -161.375122 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -38.256 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: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -492.372199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.372199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.372199 (E_RNA) where: Base-Base interactions energy: -327.897 where: short stacking energy: -143.937 Base-Backbone interact. energy: 1.172 local terms energy: -165.647637 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -448.468052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.468052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.468052 (E_RNA) where: Base-Base interactions energy: -301.582 where: short stacking energy: -134.345 Base-Backbone interact. energy: -0.567 local terms energy: -146.319528 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -16.492 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: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -432.848432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.848432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.848432 (E_RNA) where: Base-Base interactions energy: -286.772 where: short stacking energy: -132.986 Base-Backbone interact. energy: -0.090 local terms energy: -146.066526 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -34.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -361.560449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.560449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.560449 (E_RNA) where: Base-Base interactions energy: -228.784 where: short stacking energy: -110.814 Base-Backbone interact. energy: -0.467 local terms energy: -132.309131 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -21.810 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: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -194.963704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.963704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.963704 (E_RNA) where: Base-Base interactions energy: -77.865 where: short stacking energy: -50.956 Base-Backbone interact. energy: 1.708 local terms energy: -119.150424 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -0.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -173.525852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.525852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.525852 (E_RNA) where: Base-Base interactions energy: -73.147 where: short stacking energy: -61.025 Base-Backbone interact. energy: -2.041 local terms energy: -98.338143 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -3.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -166.181221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.181221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.181221 (E_RNA) where: Base-Base interactions energy: -69.976 where: short stacking energy: -52.110 Base-Backbone interact. energy: -0.711 local terms energy: -95.494117 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: 1.822 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: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -161.884895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.884895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.884895 (E_RNA) where: Base-Base interactions energy: -58.957 where: short stacking energy: -43.474 Base-Backbone interact. energy: -1.199 local terms energy: -101.728564 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -4.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -556.809379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.809379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.809379 (E_RNA) where: Base-Base interactions energy: -371.864 where: short stacking energy: -166.832 Base-Backbone interact. energy: 0.193 local terms energy: -185.138327 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -501.919884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.919884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.919884 (E_RNA) where: Base-Base interactions energy: -347.049 where: short stacking energy: -144.147 Base-Backbone interact. energy: -0.517 local terms energy: -154.354418 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -15.528 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: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -478.809837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.809837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.809837 (E_RNA) where: Base-Base interactions energy: -319.673 where: short stacking energy: -139.600 Base-Backbone interact. energy: -0.994 local terms energy: -158.142279 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -461.083529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.083529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.083529 (E_RNA) where: Base-Base interactions energy: -310.657 where: short stacking energy: -133.916 Base-Backbone interact. energy: -0.422 local terms energy: -150.004336 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -32.489 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: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -448.172993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.172993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.172993 (E_RNA) where: Base-Base interactions energy: -290.794 where: short stacking energy: -120.247 Base-Backbone interact. energy: -0.526 local terms energy: -156.852990 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -32.198 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: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -334.400115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.400115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.400115 (E_RNA) where: Base-Base interactions energy: -207.343 where: short stacking energy: -100.373 Base-Backbone interact. energy: -0.360 local terms energy: -126.697869 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -15.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -187.722369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.722369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.722369 (E_RNA) where: Base-Base interactions energy: -85.918 where: short stacking energy: -49.172 Base-Backbone interact. energy: 2.581 local terms energy: -104.385898 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -3.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -180.204157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.204157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.204157 (E_RNA) where: Base-Base interactions energy: -81.197 where: short stacking energy: -68.676 Base-Backbone interact. energy: -1.378 local terms energy: -97.629126 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: 2.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -166.158746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.158746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.158746 (E_RNA) where: Base-Base interactions energy: -67.492 where: short stacking energy: -46.478 Base-Backbone interact. energy: -0.430 local terms energy: -98.237118 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -0.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -147.822135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.822135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.822135 (E_RNA) where: Base-Base interactions energy: -43.913 where: short stacking energy: -43.241 Base-Backbone interact. energy: -0.354 local terms energy: -103.555595 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: 1.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -558.062829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.062829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.062829 (E_RNA) where: Base-Base interactions energy: -378.901 where: short stacking energy: -160.489 Base-Backbone interact. energy: -0.353 local terms energy: -178.808920 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -502.823589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.823589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.823589 (E_RNA) where: Base-Base interactions energy: -329.928 where: short stacking energy: -151.736 Base-Backbone interact. energy: -0.536 local terms energy: -172.359620 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -51.025 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: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -494.522574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.522574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.522574 (E_RNA) where: Base-Base interactions energy: -325.635 where: short stacking energy: -137.606 Base-Backbone interact. energy: -0.358 local terms energy: -168.529888 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -24.584 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: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -493.681896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.681896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.681896 (E_RNA) where: Base-Base interactions energy: -343.333 where: short stacking energy: -133.374 Base-Backbone interact. energy: -0.405 local terms energy: -149.943612 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -464.540551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.540551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.540551 (E_RNA) where: Base-Base interactions energy: -309.435 where: short stacking energy: -133.878 Base-Backbone interact. energy: -0.921 local terms energy: -154.183788 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -311.945692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.945692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.945692 (E_RNA) where: Base-Base interactions energy: -195.483 where: short stacking energy: -81.594 Base-Backbone interact. energy: 1.079 local terms energy: -117.541437 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -14.194 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: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -259.442238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.442238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.442238 (E_RNA) where: Base-Base interactions energy: -137.342 where: short stacking energy: -54.735 Base-Backbone interact. energy: -0.332 local terms energy: -121.768280 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -7.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -197.580951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.580951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.580951 (E_RNA) where: Base-Base interactions energy: -80.636 where: short stacking energy: -66.253 Base-Backbone interact. energy: -0.375 local terms energy: -116.569548 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -15.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -181.961224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.961224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.961224 (E_RNA) where: Base-Base interactions energy: -72.483 where: short stacking energy: -51.317 Base-Backbone interact. energy: -2.751 local terms energy: -106.727110 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -9.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -151.285285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.285285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.285285 (E_RNA) where: Base-Base interactions energy: -51.121 where: short stacking energy: -46.479 Base-Backbone interact. energy: 0.719 local terms energy: -100.883543 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: 1.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -555.832441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.832441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.832441 (E_RNA) where: Base-Base interactions energy: -370.245 where: short stacking energy: -158.368 Base-Backbone interact. energy: 1.279 local terms energy: -186.866568 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -52.129 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: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -504.701878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.701878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.701878 (E_RNA) where: Base-Base interactions energy: -337.054 where: short stacking energy: -138.600 Base-Backbone interact. energy: -0.451 local terms energy: -167.197207 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -473.842908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.842908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.842908 (E_RNA) where: Base-Base interactions energy: -317.085 where: short stacking energy: -129.330 Base-Backbone interact. energy: -0.421 local terms energy: -156.336416 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -19.590 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: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -511.270262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.270262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.270262 (E_RNA) where: Base-Base interactions energy: -344.786 where: short stacking energy: -136.686 Base-Backbone interact. energy: -1.027 local terms energy: -165.457075 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -39.982 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: 40 Temperature: 1.100000 Total energy: -416.847552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.847552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.847552 (E_RNA) where: Base-Base interactions energy: -293.800 where: short stacking energy: -114.273 Base-Backbone interact. energy: -0.234 local terms energy: -122.813924 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -21.855 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: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -333.489730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.489730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.489730 (E_RNA) where: Base-Base interactions energy: -207.881 where: short stacking energy: -106.219 Base-Backbone interact. energy: 0.877 local terms energy: -126.484890 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -20.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -247.207962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.207962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.207962 (E_RNA) where: Base-Base interactions energy: -133.379 where: short stacking energy: -65.022 Base-Backbone interact. energy: -0.308 local terms energy: -113.520333 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -9.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -168.289337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.289337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.289337 (E_RNA) where: Base-Base interactions energy: -54.256 where: short stacking energy: -49.748 Base-Backbone interact. energy: 1.803 local terms energy: -115.835686 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -0.433 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: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -166.142018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.142018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.142018 (E_RNA) where: Base-Base interactions energy: -52.558 where: short stacking energy: -37.448 Base-Backbone interact. energy: 1.074 local terms energy: -114.657826 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -2.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -143.677027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.677027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.677027 (E_RNA) where: Base-Base interactions energy: -47.350 where: short stacking energy: -34.737 Base-Backbone interact. energy: -0.408 local terms energy: -95.918828 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: 8.557 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: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -562.360676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.360676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.360676 (E_RNA) where: Base-Base interactions energy: -382.377 where: short stacking energy: -160.009 Base-Backbone interact. energy: -1.157 local terms energy: -178.826913 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -492.097597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.097597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.097597 (E_RNA) where: Base-Base interactions energy: -314.779 where: short stacking energy: -139.091 Base-Backbone interact. energy: -0.564 local terms energy: -176.753754 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -474.364613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.364613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.364613 (E_RNA) where: Base-Base interactions energy: -312.712 where: short stacking energy: -125.116 Base-Backbone interact. energy: -0.190 local terms energy: -161.462926 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -518.300253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.300253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.300253 (E_RNA) where: Base-Base interactions energy: -361.216 where: short stacking energy: -143.064 Base-Backbone interact. energy: 1.840 local terms energy: -159.835735 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -41.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -401.516686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.516686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.516686 (E_RNA) where: Base-Base interactions energy: -247.762 where: short stacking energy: -109.496 Base-Backbone interact. energy: -1.087 local terms energy: -152.667509 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -21.092 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: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -342.273202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.273202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.273202 (E_RNA) where: Base-Base interactions energy: -203.249 where: short stacking energy: -102.015 Base-Backbone interact. energy: -1.316 local terms energy: -137.708371 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -22.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -225.729173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.729173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.729173 (E_RNA) where: Base-Base interactions energy: -123.087 where: short stacking energy: -59.599 Base-Backbone interact. energy: -0.169 local terms energy: -102.472687 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -7.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -173.375958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.375958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.375958 (E_RNA) where: Base-Base interactions energy: -66.221 where: short stacking energy: -49.593 Base-Backbone interact. energy: -0.551 local terms energy: -106.603913 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: 3.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -157.560325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.560325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.560325 (E_RNA) where: Base-Base interactions energy: -47.992 where: short stacking energy: -46.122 Base-Backbone interact. energy: -0.188 local terms energy: -109.379407 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -150.363964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.363964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.363964 (E_RNA) where: Base-Base interactions energy: -70.929 where: short stacking energy: -40.833 Base-Backbone interact. energy: -2.064 local terms energy: -77.371057 where: bonds (distance) C4'-P energy: -10.719 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: 5.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -545.346272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.346272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.346272 (E_RNA) where: Base-Base interactions energy: -355.123 where: short stacking energy: -153.846 Base-Backbone interact. energy: -0.288 local terms energy: -189.935353 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -55.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -507.992928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.992928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.992928 (E_RNA) where: Base-Base interactions energy: -333.272 where: short stacking energy: -144.183 Base-Backbone interact. energy: -0.106 local terms energy: -175.353350 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -522.625150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.625150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.625150 (E_RNA) where: Base-Base interactions energy: -367.222 where: short stacking energy: -136.504 Base-Backbone interact. energy: -0.688 local terms energy: -154.715291 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -18.646 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: 4, replica: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -469.832044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.832044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.832044 (E_RNA) where: Base-Base interactions energy: -307.428 where: short stacking energy: -131.267 Base-Backbone interact. energy: -0.584 local terms energy: -162.179171 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -16.837 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: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -405.177246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.177246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.177246 (E_RNA) where: Base-Base interactions energy: -260.655 where: short stacking energy: -121.080 Base-Backbone interact. energy: -0.223 local terms energy: -144.299363 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -33.158 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: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -332.087239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.087239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.087239 (E_RNA) where: Base-Base interactions energy: -219.892 where: short stacking energy: -97.847 Base-Backbone interact. energy: -1.083 local terms energy: -111.112292 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -15.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -244.824182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.824182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.824182 (E_RNA) where: Base-Base interactions energy: -140.883 where: short stacking energy: -77.396 Base-Backbone interact. energy: -0.408 local terms energy: -103.532896 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -8.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -162.393392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.393392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.393392 (E_RNA) where: Base-Base interactions energy: -78.139 where: short stacking energy: -56.592 Base-Backbone interact. energy: 0.445 local terms energy: -84.698851 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: 4.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -161.532596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.532596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.532596 (E_RNA) where: Base-Base interactions energy: -61.673 where: short stacking energy: -51.253 Base-Backbone interact. energy: -0.748 local terms energy: -99.111597 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -19.124 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: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -151.662023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.662023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.662023 (E_RNA) where: Base-Base interactions energy: -49.975 where: short stacking energy: -34.916 Base-Backbone interact. energy: 0.953 local terms energy: -102.639408 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -3.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -543.020079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.020079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.020079 (E_RNA) where: Base-Base interactions energy: -368.764 where: short stacking energy: -169.489 Base-Backbone interact. energy: -0.416 local terms energy: -173.839985 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -24.542 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: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -538.145555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.145555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.145555 (E_RNA) where: Base-Base interactions energy: -362.824 where: short stacking energy: -151.123 Base-Backbone interact. energy: 1.095 local terms energy: -176.416403 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -497.586694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.586694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.586694 (E_RNA) where: Base-Base interactions energy: -324.449 where: short stacking energy: -144.467 Base-Backbone interact. energy: -0.255 local terms energy: -172.882489 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -450.662539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.662539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.662539 (E_RNA) where: Base-Base interactions energy: -283.558 where: short stacking energy: -127.590 Base-Backbone interact. energy: -0.005 local terms energy: -167.099620 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -393.703538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.703538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.703538 (E_RNA) where: Base-Base interactions energy: -254.427 where: short stacking energy: -111.447 Base-Backbone interact. energy: -1.547 local terms energy: -137.835880 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -323.484730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.484730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.484730 (E_RNA) where: Base-Base interactions energy: -204.133 where: short stacking energy: -88.606 Base-Backbone interact. energy: -0.111 local terms energy: -119.240271 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -12.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -243.414098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.414098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.414098 (E_RNA) where: Base-Base interactions energy: -133.256 where: short stacking energy: -70.995 Base-Backbone interact. energy: -2.562 local terms energy: -107.595562 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -7.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -177.190676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.190676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.190676 (E_RNA) where: Base-Base interactions energy: -66.169 where: short stacking energy: -66.169 Base-Backbone interact. energy: -0.151 local terms energy: -110.871269 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -10.912 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: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -179.209667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.209667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.209667 (E_RNA) where: Base-Base interactions energy: -76.505 where: short stacking energy: -47.135 Base-Backbone interact. energy: -0.401 local terms energy: -102.837640 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -3.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -147.232852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.232852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.232852 (E_RNA) where: Base-Base interactions energy: -39.766 where: short stacking energy: -37.810 Base-Backbone interact. energy: 0.123 local terms energy: -107.590195 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -561.303100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.303100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.303100 (E_RNA) where: Base-Base interactions energy: -369.468 where: short stacking energy: -174.912 Base-Backbone interact. energy: -0.418 local terms energy: -191.416934 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -540.711483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.711483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.711483 (E_RNA) where: Base-Base interactions energy: -373.523 where: short stacking energy: -139.924 Base-Backbone interact. energy: 1.776 local terms energy: -168.964975 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -490.684246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.684246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.684246 (E_RNA) where: Base-Base interactions energy: -326.612 where: short stacking energy: -144.954 Base-Backbone interact. energy: -0.196 local terms energy: -163.875974 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -48.303 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: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -474.341344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.341344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.341344 (E_RNA) where: Base-Base interactions energy: -322.951 where: short stacking energy: -133.133 Base-Backbone interact. energy: -0.225 local terms energy: -151.165155 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -413.385648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.385648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.385648 (E_RNA) where: Base-Base interactions energy: -273.646 where: short stacking energy: -116.889 Base-Backbone interact. energy: -1.202 local terms energy: -138.537399 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -30.620 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: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -336.394549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.394549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.394549 (E_RNA) where: Base-Base interactions energy: -205.658 where: short stacking energy: -83.526 Base-Backbone interact. energy: -0.483 local terms energy: -130.253055 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -20.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -203.204154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.204154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.204154 (E_RNA) where: Base-Base interactions energy: -86.294 where: short stacking energy: -63.887 Base-Backbone interact. energy: -0.385 local terms energy: -117.754981 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -9.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -185.968049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.968049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.968049 (E_RNA) where: Base-Base interactions energy: -93.793 where: short stacking energy: -46.524 Base-Backbone interact. energy: -0.894 local terms energy: -91.281130 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: 4.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -178.341918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.341918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.341918 (E_RNA) where: Base-Base interactions energy: -79.118 where: short stacking energy: -56.534 Base-Backbone interact. energy: -0.457 local terms energy: -98.767215 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -5.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -147.555328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.555328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.555328 (E_RNA) where: Base-Base interactions energy: -61.536 where: short stacking energy: -43.173 Base-Backbone interact. energy: 0.729 local terms energy: -86.748635 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: 8.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -544.216064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.216064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.216064 (E_RNA) where: Base-Base interactions energy: -361.239 where: short stacking energy: -152.477 Base-Backbone interact. energy: -0.970 local terms energy: -182.006955 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -550.195174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.195174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.195174 (E_RNA) where: Base-Base interactions energy: -380.010 where: short stacking energy: -151.099 Base-Backbone interact. energy: -0.496 local terms energy: -169.688814 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -43.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -496.302983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.302983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.302983 (E_RNA) where: Base-Base interactions energy: -316.208 where: short stacking energy: -145.226 Base-Backbone interact. energy: -0.605 local terms energy: -179.490410 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -470.544935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.544935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.544935 (E_RNA) where: Base-Base interactions energy: -326.727 where: short stacking energy: -142.359 Base-Backbone interact. energy: -0.841 local terms energy: -142.976203 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -38.466 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: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -386.382590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.382590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.382590 (E_RNA) where: Base-Base interactions energy: -244.589 where: short stacking energy: -110.474 Base-Backbone interact. energy: -1.491 local terms energy: -140.302190 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -28.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -327.332340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.332340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.332340 (E_RNA) where: Base-Base interactions energy: -202.930 where: short stacking energy: -77.303 Base-Backbone interact. energy: 2.253 local terms energy: -126.655181 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -15.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -177.327915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.327915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.327915 (E_RNA) where: Base-Base interactions energy: -67.353 where: short stacking energy: -57.993 Base-Backbone interact. energy: -0.260 local terms energy: -109.714774 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -19.626 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: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -158.578135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.578135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.578135 (E_RNA) where: Base-Base interactions energy: -44.833 where: short stacking energy: -43.049 Base-Backbone interact. energy: -0.884 local terms energy: -113.282438 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: 0.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -152.185327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.185327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.185327 (E_RNA) where: Base-Base interactions energy: -57.736 where: short stacking energy: -45.135 Base-Backbone interact. energy: -0.540 local terms energy: -93.909531 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: 3.486 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: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -144.886729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.886729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.886729 (E_RNA) where: Base-Base interactions energy: -56.838 where: short stacking energy: -31.977 Base-Backbone interact. energy: -0.943 local terms energy: -87.105119 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: 6.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -556.450767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.450767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.450767 (E_RNA) where: Base-Base interactions energy: -371.563 where: short stacking energy: -161.556 Base-Backbone interact. energy: -1.620 local terms energy: -183.267410 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -50.831 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: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -545.982849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.982849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.982849 (E_RNA) where: Base-Base interactions energy: -371.882 where: short stacking energy: -149.811 Base-Backbone interact. energy: -0.758 local terms energy: -173.342361 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -488.581660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.581660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.581660 (E_RNA) where: Base-Base interactions energy: -327.428 where: short stacking energy: -138.015 Base-Backbone interact. energy: -0.296 local terms energy: -160.856835 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -476.098969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.098969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.098969 (E_RNA) where: Base-Base interactions energy: -315.942 where: short stacking energy: -135.759 Base-Backbone interact. energy: -0.226 local terms energy: -159.931692 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -40.402 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: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -373.458959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.458959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.458959 (E_RNA) where: Base-Base interactions energy: -238.091 where: short stacking energy: -102.772 Base-Backbone interact. energy: 1.907 local terms energy: -137.275016 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -27.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -335.815129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.815129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.815129 (E_RNA) where: Base-Base interactions energy: -208.201 where: short stacking energy: -102.161 Base-Backbone interact. energy: -0.103 local terms energy: -127.510578 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -17.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -186.932447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.932447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.932447 (E_RNA) where: Base-Base interactions energy: -75.736 where: short stacking energy: -55.053 Base-Backbone interact. energy: 0.100 local terms energy: -112.072186 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -3.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -171.873263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.873263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.873263 (E_RNA) where: Base-Base interactions energy: -60.026 where: short stacking energy: -52.462 Base-Backbone interact. energy: -0.793 local terms energy: -111.054581 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: 0.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -159.782414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.782414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.782414 (E_RNA) where: Base-Base interactions energy: -59.441 where: short stacking energy: -47.087 Base-Backbone interact. energy: -0.615 local terms energy: -99.726055 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: 4.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -165.815431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.815431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.815431 (E_RNA) where: Base-Base interactions energy: -63.781 where: short stacking energy: -45.688 Base-Backbone interact. energy: -0.489 local terms energy: -101.545942 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -4.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -544.158071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.158071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.158071 (E_RNA) where: Base-Base interactions energy: -375.653 where: short stacking energy: -161.718 Base-Backbone interact. energy: -0.278 local terms energy: -168.226679 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -541.662625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.662625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.662625 (E_RNA) where: Base-Base interactions energy: -371.872 where: short stacking energy: -142.470 Base-Backbone interact. energy: -0.106 local terms energy: -169.684335 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -24.756 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: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -498.482628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.482628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.482628 (E_RNA) where: Base-Base interactions energy: -338.884 where: short stacking energy: -134.775 Base-Backbone interact. energy: -0.178 local terms energy: -159.420243 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -477.805668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.805668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.805668 (E_RNA) where: Base-Base interactions energy: -314.246 where: short stacking energy: -136.006 Base-Backbone interact. energy: -0.158 local terms energy: -163.401062 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -357.084029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.084029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.084029 (E_RNA) where: Base-Base interactions energy: -213.267 where: short stacking energy: -89.152 Base-Backbone interact. energy: 1.068 local terms energy: -144.884828 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -37.821 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -22.574 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: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -325.657727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.657727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.657727 (E_RNA) where: Base-Base interactions energy: -199.344 where: short stacking energy: -94.215 Base-Backbone interact. energy: -0.843 local terms energy: -125.470684 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -12.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -179.393601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.393601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.393601 (E_RNA) where: Base-Base interactions energy: -69.549 where: short stacking energy: -40.453 Base-Backbone interact. energy: -0.347 local terms energy: -109.498073 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: 5.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -181.839871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.839871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.839871 (E_RNA) where: Base-Base interactions energy: -98.610 where: short stacking energy: -61.823 Base-Backbone interact. energy: 1.054 local terms energy: -84.283505 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: 2.683 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: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -161.198044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.198044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.198044 (E_RNA) where: Base-Base interactions energy: -51.221 where: short stacking energy: -41.131 Base-Backbone interact. energy: -0.287 local terms energy: -109.689998 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -0.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -149.997390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.997390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.997390 (E_RNA) where: Base-Base interactions energy: -47.320 where: short stacking energy: -32.276 Base-Backbone interact. energy: -0.424 local terms energy: -102.252913 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -37.752 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: 10.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -545.074771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.074771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.074771 (E_RNA) where: Base-Base interactions energy: -376.001 where: short stacking energy: -140.922 Base-Backbone interact. energy: -0.502 local terms energy: -168.571980 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -45.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -542.275331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.275331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.275331 (E_RNA) where: Base-Base interactions energy: -357.666 where: short stacking energy: -156.410 Base-Backbone interact. energy: -1.145 local terms energy: -183.464018 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -41.069 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -486.193815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.193815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.193815 (E_RNA) where: Base-Base interactions energy: -328.261 where: short stacking energy: -131.832 Base-Backbone interact. energy: -1.077 local terms energy: -156.855540 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -36.299 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: 48 Temperature: 1.050000 Total energy: -447.017393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.017393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.017393 (E_RNA) where: Base-Base interactions energy: -286.554 where: short stacking energy: -133.448 Base-Backbone interact. energy: -0.191 local terms energy: -160.272784 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -395.961270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.961270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.961270 (E_RNA) where: Base-Base interactions energy: -247.533 where: short stacking energy: -121.143 Base-Backbone interact. energy: -0.251 local terms energy: -148.177225 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -27.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -332.696333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.696333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.696333 (E_RNA) where: Base-Base interactions energy: -209.363 where: short stacking energy: -96.578 Base-Backbone interact. energy: 1.513 local terms energy: -124.846194 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -14.124 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: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -181.089319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.089319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.089319 (E_RNA) where: Base-Base interactions energy: -58.673 where: short stacking energy: -58.088 Base-Backbone interact. energy: 0.322 local terms energy: -122.737924 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -6.287 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: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -164.259349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.259349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.259349 (E_RNA) where: Base-Base interactions energy: -64.143 where: short stacking energy: -51.128 Base-Backbone interact. energy: -2.030 local terms energy: -98.086438 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -4.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -163.205265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.205265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.205265 (E_RNA) where: Base-Base interactions energy: -52.785 where: short stacking energy: -43.312 Base-Backbone interact. energy: -0.691 local terms energy: -109.948742 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -2.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -143.759753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.759753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.759753 (E_RNA) where: Base-Base interactions energy: -63.312 where: short stacking energy: -41.112 Base-Backbone interact. energy: 7.786 local terms energy: -88.727952 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: 1.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -552.273573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.273573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.273573 (E_RNA) where: Base-Base interactions energy: -380.510 where: short stacking energy: -150.147 Base-Backbone interact. energy: 0.120 local terms energy: -171.883873 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -535.709749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.709749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.709749 (E_RNA) where: Base-Base interactions energy: -361.548 where: short stacking energy: -156.601 Base-Backbone interact. energy: -0.446 local terms energy: -173.716187 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -51.455 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: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -486.761313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.761313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.761313 (E_RNA) where: Base-Base interactions energy: -318.381 where: short stacking energy: -129.904 Base-Backbone interact. energy: 0.648 local terms energy: -169.035858 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -440.388211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.388211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.388211 (E_RNA) where: Base-Base interactions energy: -288.288 where: short stacking energy: -118.752 Base-Backbone interact. energy: -0.699 local terms energy: -151.401714 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -428.682066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.682066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.682066 (E_RNA) where: Base-Base interactions energy: -270.215 where: short stacking energy: -127.757 Base-Backbone interact. energy: -1.098 local terms energy: -157.368848 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -326.067681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.067681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.067681 (E_RNA) where: Base-Base interactions energy: -191.994 where: short stacking energy: -97.836 Base-Backbone interact. energy: -0.926 local terms energy: -133.148074 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -22.390 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: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -221.397924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.397924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.397924 (E_RNA) where: Base-Base interactions energy: -106.531 where: short stacking energy: -63.117 Base-Backbone interact. energy: 3.589 local terms energy: -119.558167 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -19.574 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: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -220.732310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.732310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.732310 (E_RNA) where: Base-Base interactions energy: -101.870 where: short stacking energy: -64.556 Base-Backbone interact. energy: 0.012 local terms energy: -118.874703 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -14.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -163.472537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.472537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.472537 (E_RNA) where: Base-Base interactions energy: -64.418 where: short stacking energy: -47.098 Base-Backbone interact. energy: 0.888 local terms energy: -99.942002 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: 1.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -163.982664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.982664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.982664 (E_RNA) where: Base-Base interactions energy: -61.949 where: short stacking energy: -37.785 Base-Backbone interact. energy: -0.146 local terms energy: -101.887872 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: 6.321 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: 50 Temperature: 0.900000 Total energy: -558.260660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.260660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.260660 (E_RNA) where: Base-Base interactions energy: -387.250 where: short stacking energy: -152.320 Base-Backbone interact. energy: -0.307 local terms energy: -170.703621 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -20.664 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: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -536.329504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.329504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.329504 (E_RNA) where: Base-Base interactions energy: -352.979 where: short stacking energy: -168.220 Base-Backbone interact. energy: -0.117 local terms energy: -183.233506 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -49.126 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: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -487.746760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.746760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.746760 (E_RNA) where: Base-Base interactions energy: -326.012 where: short stacking energy: -130.826 Base-Backbone interact. energy: 0.104 local terms energy: -161.838705 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -39.536 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: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -433.868438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.868438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.868438 (E_RNA) where: Base-Base interactions energy: -286.640 where: short stacking energy: -126.707 Base-Backbone interact. energy: -0.293 local terms energy: -146.935480 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -443.465461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.465461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.465461 (E_RNA) where: Base-Base interactions energy: -286.721 where: short stacking energy: -125.221 Base-Backbone interact. energy: -0.232 local terms energy: -156.512311 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -42.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -326.961128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.961128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.961128 (E_RNA) where: Base-Base interactions energy: -197.922 where: short stacking energy: -99.137 Base-Backbone interact. energy: -0.979 local terms energy: -128.059756 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -226.963953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.963953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.963953 (E_RNA) where: Base-Base interactions energy: -115.695 where: short stacking energy: -71.369 Base-Backbone interact. energy: 1.992 local terms energy: -113.407987 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -10.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -240.556667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.556667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.556667 (E_RNA) where: Base-Base interactions energy: -127.073 where: short stacking energy: -60.293 Base-Backbone interact. energy: -0.454 local terms energy: -113.030368 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -5.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -168.597210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.597210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.597210 (E_RNA) where: Base-Base interactions energy: -65.306 where: short stacking energy: -41.470 Base-Backbone interact. energy: 1.120 local terms energy: -104.411368 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: 0.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -141.833440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.833440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.833440 (E_RNA) where: Base-Base interactions energy: -35.326 where: short stacking energy: -31.151 Base-Backbone interact. energy: -0.597 local terms energy: -105.910595 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: 4.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -549.796668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.796668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.796668 (E_RNA) where: Base-Base interactions energy: -384.800 where: short stacking energy: -148.387 Base-Backbone interact. energy: -0.632 local terms energy: -164.365350 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -525.777307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.777307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.777307 (E_RNA) where: Base-Base interactions energy: -362.206 where: short stacking energy: -154.703 Base-Backbone interact. energy: -0.831 local terms energy: -162.739811 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -482.508551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.508551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.508551 (E_RNA) where: Base-Base interactions energy: -325.183 where: short stacking energy: -127.469 Base-Backbone interact. energy: 2.940 local terms energy: -160.265405 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -35.973 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: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -411.711807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.711807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.711807 (E_RNA) where: Base-Base interactions energy: -266.251 where: short stacking energy: -117.750 Base-Backbone interact. energy: 5.665 local terms energy: -151.125172 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -35.065 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -18.210 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: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -434.085145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.085145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.085145 (E_RNA) where: Base-Base interactions energy: -286.841 where: short stacking energy: -123.481 Base-Backbone interact. energy: -0.887 local terms energy: -146.357852 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -33.938 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: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -328.109600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.109600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.109600 (E_RNA) where: Base-Base interactions energy: -197.732 where: short stacking energy: -97.451 Base-Backbone interact. energy: -0.921 local terms energy: -129.457065 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -16.511 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: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -216.239851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.239851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.239851 (E_RNA) where: Base-Base interactions energy: -103.403 where: short stacking energy: -67.946 Base-Backbone interact. energy: -0.518 local terms energy: -112.509737 where: bonds (distance) C4'-P energy: -35.074 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -5.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -252.228074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.228074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.228074 (E_RNA) where: Base-Base interactions energy: -143.217 where: short stacking energy: -61.445 Base-Backbone interact. energy: -0.841 local terms energy: -108.170097 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -10.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -157.297247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.297247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.297247 (E_RNA) where: Base-Base interactions energy: -59.443 where: short stacking energy: -40.518 Base-Backbone interact. energy: 1.145 local terms energy: -98.999674 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: 5.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -159.682135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.682135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.682135 (E_RNA) where: Base-Base interactions energy: -64.883 where: short stacking energy: -52.256 Base-Backbone interact. energy: -0.080 local terms energy: -94.719918 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: 0.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -543.245861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.245861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.245861 (E_RNA) where: Base-Base interactions energy: -371.075 where: short stacking energy: -141.109 Base-Backbone interact. energy: -1.460 local terms energy: -170.711232 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -43.438 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: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -532.291395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.291395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.291395 (E_RNA) where: Base-Base interactions energy: -362.196 where: short stacking energy: -158.656 Base-Backbone interact. energy: -0.370 local terms energy: -169.725879 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -490.400646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.400646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.400646 (E_RNA) where: Base-Base interactions energy: -338.480 where: short stacking energy: -138.483 Base-Backbone interact. energy: 2.443 local terms energy: -154.618302 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -413.279039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.279039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.279039 (E_RNA) where: Base-Base interactions energy: -264.948 where: short stacking energy: -116.629 Base-Backbone interact. energy: 0.386 local terms energy: -148.717168 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -33.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -417.881256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.881256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.881256 (E_RNA) where: Base-Base interactions energy: -268.421 where: short stacking energy: -121.693 Base-Backbone interact. energy: -0.613 local terms energy: -148.847030 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -346.834427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.834427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.834427 (E_RNA) where: Base-Base interactions energy: -225.239 where: short stacking energy: -96.720 Base-Backbone interact. energy: 0.687 local terms energy: -122.281915 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -18.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -283.013975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.013975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.013975 (E_RNA) where: Base-Base interactions energy: -162.490 where: short stacking energy: -89.092 Base-Backbone interact. energy: 0.062 local terms energy: -120.585897 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -13.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -227.606144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.606144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.606144 (E_RNA) where: Base-Base interactions energy: -103.020 where: short stacking energy: -73.678 Base-Backbone interact. energy: -0.890 local terms energy: -124.444388 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -15.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -162.962711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.962711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.962711 (E_RNA) where: Base-Base interactions energy: -63.661 where: short stacking energy: -51.479 Base-Backbone interact. energy: 3.307 local terms energy: -102.608462 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -4.208 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: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -151.211676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.211676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.211676 (E_RNA) where: Base-Base interactions energy: -49.395 where: short stacking energy: -35.452 Base-Backbone interact. energy: 3.009 local terms energy: -104.825507 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -0.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -557.373835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.373835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.373835 (E_RNA) where: Base-Base interactions energy: -387.709 where: short stacking energy: -149.642 Base-Backbone interact. energy: 0.620 local terms energy: -170.285252 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -18.252 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: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -534.788884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.788884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.788884 (E_RNA) where: Base-Base interactions energy: -352.947 where: short stacking energy: -155.129 Base-Backbone interact. energy: -0.280 local terms energy: -181.561910 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -54.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -492.414206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.414206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.414206 (E_RNA) where: Base-Base interactions energy: -345.776 where: short stacking energy: -121.388 Base-Backbone interact. energy: 0.780 local terms energy: -147.419007 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -30.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -425.284873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.284873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.284873 (E_RNA) where: Base-Base interactions energy: -269.372 where: short stacking energy: -119.709 Base-Backbone interact. energy: -0.862 local terms energy: -155.050068 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -430.654836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.654836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.654836 (E_RNA) where: Base-Base interactions energy: -280.156 where: short stacking energy: -118.325 Base-Backbone interact. energy: -0.842 local terms energy: -149.656256 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -22.410 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: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -366.089668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.089668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.089668 (E_RNA) where: Base-Base interactions energy: -209.206 where: short stacking energy: -108.309 Base-Backbone interact. energy: -0.867 local terms energy: -156.017490 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -24.125 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: 53 Temperature: 1.200000 Total energy: -280.801707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.801707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.801707 (E_RNA) where: Base-Base interactions energy: -156.840 where: short stacking energy: -75.924 Base-Backbone interact. energy: -1.865 local terms energy: -122.097650 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -12.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -249.937485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.937485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.937485 (E_RNA) where: Base-Base interactions energy: -130.827 where: short stacking energy: -55.943 Base-Backbone interact. energy: 0.548 local terms energy: -119.658484 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -8.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -152.669844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.669844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.669844 (E_RNA) where: Base-Base interactions energy: -57.787 where: short stacking energy: -45.004 Base-Backbone interact. energy: -0.089 local terms energy: -94.998923 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: 6.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -198.419117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.419117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.419117 (E_RNA) where: Base-Base interactions energy: -105.587 where: short stacking energy: -47.505 Base-Backbone interact. energy: -0.615 local terms energy: -92.217063 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -2.201 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: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -543.541903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.541903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.541903 (E_RNA) where: Base-Base interactions energy: -377.641 where: short stacking energy: -146.280 Base-Backbone interact. energy: 0.400 local terms energy: -166.301054 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -41.066 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: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -541.246003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.246003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.246003 (E_RNA) where: Base-Base interactions energy: -361.148 where: short stacking energy: -150.353 Base-Backbone interact. energy: -0.673 local terms energy: -179.425157 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -45.750 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: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -482.645676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.645676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.645676 (E_RNA) where: Base-Base interactions energy: -330.926 where: short stacking energy: -136.507 Base-Backbone interact. energy: 0.084 local terms energy: -151.804343 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -33.925 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: 54 Temperature: 1.050000 Total energy: -448.663212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.663212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.663212 (E_RNA) where: Base-Base interactions energy: -285.532 where: short stacking energy: -135.415 Base-Backbone interact. energy: -0.647 local terms energy: -162.484488 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -447.802318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.802318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.802318 (E_RNA) where: Base-Base interactions energy: -290.459 where: short stacking energy: -128.038 Base-Backbone interact. energy: 1.475 local terms energy: -158.818856 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -325.643210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.643210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.643210 (E_RNA) where: Base-Base interactions energy: -201.831 where: short stacking energy: -80.681 Base-Backbone interact. energy: -0.842 local terms energy: -122.970204 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -15.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -288.824832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.824832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.824832 (E_RNA) where: Base-Base interactions energy: -159.028 where: short stacking energy: -83.560 Base-Backbone interact. energy: -0.725 local terms energy: -129.072329 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -11.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -228.562670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.562670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.562670 (E_RNA) where: Base-Base interactions energy: -130.397 where: short stacking energy: -62.731 Base-Backbone interact. energy: -0.230 local terms energy: -97.935389 where: bonds (distance) C4'-P energy: -10.175 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -14.840 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: 9, replica: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -159.726943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.726943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.726943 (E_RNA) where: Base-Base interactions energy: -48.055 where: short stacking energy: -31.371 Base-Backbone interact. energy: -0.743 local terms energy: -112.515092 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: 0.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -141.990064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.990064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.990064 (E_RNA) where: Base-Base interactions energy: -53.402 where: short stacking energy: -35.984 Base-Backbone interact. energy: -0.518 local terms energy: -88.069528 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: 5.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -553.118177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.118177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.118177 (E_RNA) where: Base-Base interactions energy: -382.583 where: short stacking energy: -152.081 Base-Backbone interact. energy: 0.469 local terms energy: -171.155035 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -540.973948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.973948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.973948 (E_RNA) where: Base-Base interactions energy: -359.949 where: short stacking energy: -161.798 Base-Backbone interact. energy: -0.304 local terms energy: -180.721490 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -493.536671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.536671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.536671 (E_RNA) where: Base-Base interactions energy: -332.721 where: short stacking energy: -131.895 Base-Backbone interact. energy: -0.435 local terms energy: -160.379961 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -463.905763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.905763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.905763 (E_RNA) where: Base-Base interactions energy: -310.437 where: short stacking energy: -136.367 Base-Backbone interact. energy: 1.659 local terms energy: -155.127696 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -34.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -413.885274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.885274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.885274 (E_RNA) where: Base-Base interactions energy: -265.129 where: short stacking energy: -123.918 Base-Backbone interact. energy: -0.289 local terms energy: -148.467442 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -20.675 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: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -291.979814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.979814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.979814 (E_RNA) where: Base-Base interactions energy: -165.221 where: short stacking energy: -84.332 Base-Backbone interact. energy: -0.528 local terms energy: -126.230878 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -17.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -340.979432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.979432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.979432 (E_RNA) where: Base-Base interactions energy: -220.290 where: short stacking energy: -106.169 Base-Backbone interact. energy: -0.466 local terms energy: -120.223373 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -22.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -246.743135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.743135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.743135 (E_RNA) where: Base-Base interactions energy: -136.994 where: short stacking energy: -78.808 Base-Backbone interact. energy: -0.361 local terms energy: -109.387747 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -18.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -161.925664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.925664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.925664 (E_RNA) where: Base-Base interactions energy: -55.651 where: short stacking energy: -39.391 Base-Backbone interact. energy: -0.394 local terms energy: -105.880711 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: 4.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -159.509124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.509124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.509124 (E_RNA) where: Base-Base interactions energy: -64.606 where: short stacking energy: -53.101 Base-Backbone interact. energy: -0.465 local terms energy: -96.297329 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: 0.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.859 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -553.608840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.608840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.608840 (E_RNA) where: Base-Base interactions energy: -388.072 where: short stacking energy: -150.232 Base-Backbone interact. energy: -1.024 local terms energy: -164.513246 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -45.605 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: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -544.912151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.912151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.912151 (E_RNA) where: Base-Base interactions energy: -368.514 where: short stacking energy: -158.766 Base-Backbone interact. energy: -0.594 local terms energy: -175.803864 where: bonds (distance) C4'-P energy: -34.751 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -48.030 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: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -481.381962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.381962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.381962 (E_RNA) where: Base-Base interactions energy: -309.392 where: short stacking energy: -155.750 Base-Backbone interact. energy: 1.775 local terms energy: -173.764900 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -484.530487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.530487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.530487 (E_RNA) where: Base-Base interactions energy: -329.401 where: short stacking energy: -128.782 Base-Backbone interact. energy: -0.554 local terms energy: -154.574968 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -36.238 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: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -431.137756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.137756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.137756 (E_RNA) where: Base-Base interactions energy: -267.605 where: short stacking energy: -120.233 Base-Backbone interact. energy: -0.434 local terms energy: -163.098532 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -44.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -296.030050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.030050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.030050 (E_RNA) where: Base-Base interactions energy: -176.129 where: short stacking energy: -90.505 Base-Backbone interact. energy: -0.476 local terms energy: -119.424687 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -11.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -284.097601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.097601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.097601 (E_RNA) where: Base-Base interactions energy: -171.944 where: short stacking energy: -68.076 Base-Backbone interact. energy: -0.880 local terms energy: -113.503829 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -7.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -230.338426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.338426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.338426 (E_RNA) where: Base-Base interactions energy: -117.379 where: short stacking energy: -41.987 Base-Backbone interact. energy: -1.047 local terms energy: -111.911891 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -3.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -174.029369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.029369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.029369 (E_RNA) where: Base-Base interactions energy: -74.620 where: short stacking energy: -57.089 Base-Backbone interact. energy: -0.259 local terms energy: -100.551594 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -4.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -152.984874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.984874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.984874 (E_RNA) where: Base-Base interactions energy: -51.333 where: short stacking energy: -33.807 Base-Backbone interact. energy: -0.059 local terms energy: -101.592178 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: 1.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -559.595194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.595194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.595194 (E_RNA) where: Base-Base interactions energy: -387.468 where: short stacking energy: -150.992 Base-Backbone interact. energy: -0.235 local terms energy: -171.892498 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -41.209 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: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -533.885139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.885139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.885139 (E_RNA) where: Base-Base interactions energy: -356.326 where: short stacking energy: -149.388 Base-Backbone interact. energy: 0.599 local terms energy: -178.158204 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -440.281714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.281714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.281714 (E_RNA) where: Base-Base interactions energy: -277.081 where: short stacking energy: -138.976 Base-Backbone interact. energy: -0.025 local terms energy: -163.176254 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -39.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -495.539216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.539216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.539216 (E_RNA) where: Base-Base interactions energy: -346.507 where: short stacking energy: -140.010 Base-Backbone interact. energy: -0.597 local terms energy: -148.435591 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -36.318 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: 57 Temperature: 1.100000 Total energy: -434.237082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.237082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.237082 (E_RNA) where: Base-Base interactions energy: -285.419 where: short stacking energy: -123.154 Base-Backbone interact. energy: -0.290 local terms energy: -148.527715 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -311.030991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.030991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.030991 (E_RNA) where: Base-Base interactions energy: -206.494 where: short stacking energy: -97.055 Base-Backbone interact. energy: -1.332 local terms energy: -103.204697 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -12.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -275.527165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.527165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.527165 (E_RNA) where: Base-Base interactions energy: -149.418 where: short stacking energy: -75.315 Base-Backbone interact. energy: -0.660 local terms energy: -125.449565 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -17.362 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: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -239.016547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.016547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.016547 (E_RNA) where: Base-Base interactions energy: -138.546 where: short stacking energy: -60.210 Base-Backbone interact. energy: 0.574 local terms energy: -101.044660 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -0.147 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: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -169.792994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.792994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.792994 (E_RNA) where: Base-Base interactions energy: -78.390 where: short stacking energy: -49.737 Base-Backbone interact. energy: -0.371 local terms energy: -91.540337 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: 2.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -174.131439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.131439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.131439 (E_RNA) where: Base-Base interactions energy: -73.493 where: short stacking energy: -49.330 Base-Backbone interact. energy: -0.838 local terms energy: -99.800336 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: 1.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -555.521825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.521825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.521825 (E_RNA) where: Base-Base interactions energy: -369.051 where: short stacking energy: -160.834 Base-Backbone interact. energy: -0.409 local terms energy: -186.062032 where: bonds (distance) C4'-P energy: -36.239 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -538.726286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.726286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.726286 (E_RNA) where: Base-Base interactions energy: -371.137 where: short stacking energy: -137.213 Base-Backbone interact. energy: -0.103 local terms energy: -167.486235 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -44.508 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: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -535.198062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.198062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.198062 (E_RNA) where: Base-Base interactions energy: -378.020 where: short stacking energy: -142.550 Base-Backbone interact. energy: -0.485 local terms energy: -156.692961 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -42.743 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: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -436.521941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.521941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.521941 (E_RNA) where: Base-Base interactions energy: -271.883 where: short stacking energy: -130.174 Base-Backbone interact. energy: -0.588 local terms energy: -164.050830 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -420.101682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.101682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.101682 (E_RNA) where: Base-Base interactions energy: -286.810 where: short stacking energy: -131.588 Base-Backbone interact. energy: 0.013 local terms energy: -133.304586 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -331.837134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.837134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.837134 (E_RNA) where: Base-Base interactions energy: -197.633 where: short stacking energy: -96.885 Base-Backbone interact. energy: -0.722 local terms energy: -133.619099 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -23.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -318.078180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.078180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.078180 (E_RNA) where: Base-Base interactions energy: -197.859 where: short stacking energy: -100.861 Base-Backbone interact. energy: -1.395 local terms energy: -118.824944 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -19.847 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: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -305.266542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.266542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.266542 (E_RNA) where: Base-Base interactions energy: -189.296 where: short stacking energy: -85.413 Base-Backbone interact. energy: 0.790 local terms energy: -116.760902 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -17.521 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: 58 Temperature: 1.300000 Total energy: -178.511961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.511961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.511961 (E_RNA) where: Base-Base interactions energy: -80.329 where: short stacking energy: -52.395 Base-Backbone interact. energy: 2.673 local terms energy: -100.856351 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: 0.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -165.981320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.981320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.981320 (E_RNA) where: Base-Base interactions energy: -52.285 where: short stacking energy: -35.692 Base-Backbone interact. energy: 0.654 local terms energy: -115.170687 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -1.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -546.165418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.165418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.165418 (E_RNA) where: Base-Base interactions energy: -378.778 where: short stacking energy: -157.197 Base-Backbone interact. energy: -0.346 local terms energy: -167.041307 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -38.472 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -554.418499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.418499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.418499 (E_RNA) where: Base-Base interactions energy: -392.746 where: short stacking energy: -154.788 Base-Backbone interact. energy: -0.354 local terms energy: -161.318297 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -518.568744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.568744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.568744 (E_RNA) where: Base-Base interactions energy: -358.810 where: short stacking energy: -136.107 Base-Backbone interact. energy: -0.418 local terms energy: -159.341338 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -37.393 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: 59 Temperature: 1.050000 Total energy: -412.928266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.928266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.928266 (E_RNA) where: Base-Base interactions energy: -273.991 where: short stacking energy: -122.650 Base-Backbone interact. energy: 1.288 local terms energy: -140.225078 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -404.052129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.052129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.052129 (E_RNA) where: Base-Base interactions energy: -257.123 where: short stacking energy: -107.756 Base-Backbone interact. energy: -0.818 local terms energy: -146.111110 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -23.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -338.572702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.572702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.572702 (E_RNA) where: Base-Base interactions energy: -200.518 where: short stacking energy: -89.908 Base-Backbone interact. energy: -1.148 local terms energy: -136.906690 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -16.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -261.442942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.442942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.442942 (E_RNA) where: Base-Base interactions energy: -154.040 where: short stacking energy: -92.844 Base-Backbone interact. energy: -0.308 local terms energy: -107.095387 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -12.836 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: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -304.589929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.589929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.589929 (E_RNA) where: Base-Base interactions energy: -163.053 where: short stacking energy: -85.978 Base-Backbone interact. energy: -0.060 local terms energy: -141.476236 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -18.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -164.711217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.711217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.711217 (E_RNA) where: Base-Base interactions energy: -65.981 where: short stacking energy: -42.150 Base-Backbone interact. energy: -0.499 local terms energy: -98.679323 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -11.396 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: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -151.820792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.820792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.820792 (E_RNA) where: Base-Base interactions energy: -48.799 where: short stacking energy: -48.799 Base-Backbone interact. energy: 0.206 local terms energy: -103.227335 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -2.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -547.477861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.477861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.477861 (E_RNA) where: Base-Base interactions energy: -362.595 where: short stacking energy: -158.647 Base-Backbone interact. energy: -0.416 local terms energy: -184.466434 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -49.142 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: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -535.644340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.644340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.644340 (E_RNA) where: Base-Base interactions energy: -373.963 where: short stacking energy: -151.376 Base-Backbone interact. energy: -0.207 local terms energy: -161.474485 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -528.776244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.776244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.776244 (E_RNA) where: Base-Base interactions energy: -369.630 where: short stacking energy: -141.298 Base-Backbone interact. energy: -0.602 local terms energy: -158.544746 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -21.682 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: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -420.112487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.112487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.112487 (E_RNA) where: Base-Base interactions energy: -274.848 where: short stacking energy: -120.620 Base-Backbone interact. energy: -0.650 local terms energy: -144.946579 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -456.412897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.412897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.412897 (E_RNA) where: Base-Base interactions energy: -309.767 where: short stacking energy: -136.939 Base-Backbone interact. energy: -0.425 local terms energy: -146.220515 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -325.113500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.113500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.113500 (E_RNA) where: Base-Base interactions energy: -185.266 where: short stacking energy: -79.424 Base-Backbone interact. energy: -0.312 local terms energy: -139.534733 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -19.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -316.059886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.059886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.059886 (E_RNA) where: Base-Base interactions energy: -183.309 where: short stacking energy: -104.133 Base-Backbone interact. energy: 1.506 local terms energy: -135.867630 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -30.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -268.942936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.942936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.942936 (E_RNA) where: Base-Base interactions energy: -152.567 where: short stacking energy: -74.147 Base-Backbone interact. energy: -0.423 local terms energy: -115.952983 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -8.224 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: 60 Temperature: 1.300000 Total energy: -153.370015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.370015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.370015 (E_RNA) where: Base-Base interactions energy: -63.497 where: short stacking energy: -52.353 Base-Backbone interact. energy: 1.518 local terms energy: -91.639149 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: 9.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -171.499048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.499048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.499048 (E_RNA) where: Base-Base interactions energy: -67.452 where: short stacking energy: -32.588 Base-Backbone interact. energy: 3.003 local terms energy: -107.049638 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -4.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -564.489063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.489063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.489063 (E_RNA) where: Base-Base interactions energy: -379.667 where: short stacking energy: -174.512 Base-Backbone interact. energy: -0.016 local terms energy: -184.806503 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -54.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -539.560843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.560843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.560843 (E_RNA) where: Base-Base interactions energy: -370.553 where: short stacking energy: -145.845 Base-Backbone interact. energy: -0.272 local terms energy: -168.735772 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -549.711341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.711341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.711341 (E_RNA) where: Base-Base interactions energy: -382.029 where: short stacking energy: -148.232 Base-Backbone interact. energy: -1.435 local terms energy: -166.247597 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -472.711224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.711224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.711224 (E_RNA) where: Base-Base interactions energy: -308.366 where: short stacking energy: -140.044 Base-Backbone interact. energy: -0.171 local terms energy: -164.173767 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -44.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -428.189416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.189416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.189416 (E_RNA) where: Base-Base interactions energy: -283.464 where: short stacking energy: -117.221 Base-Backbone interact. energy: -0.687 local terms energy: -144.038725 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -24.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -337.937343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.937343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.937343 (E_RNA) where: Base-Base interactions energy: -192.229 where: short stacking energy: -95.136 Base-Backbone interact. energy: 1.018 local terms energy: -146.727125 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -28.438 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: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -301.015348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.015348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.015348 (E_RNA) where: Base-Base interactions energy: -169.765 where: short stacking energy: -91.414 Base-Backbone interact. energy: -0.360 local terms energy: -130.890111 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -15.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -262.132827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.132827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.132827 (E_RNA) where: Base-Base interactions energy: -142.818 where: short stacking energy: -67.827 Base-Backbone interact. energy: -2.129 local terms energy: -117.185285 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -17.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -144.389152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.389152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.389152 (E_RNA) where: Base-Base interactions energy: -58.655 where: short stacking energy: -44.001 Base-Backbone interact. energy: 2.896 local terms energy: -89.804366 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: 1.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -151.451422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.451422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.451422 (E_RNA) where: Base-Base interactions energy: -50.582 where: short stacking energy: -39.163 Base-Backbone interact. energy: 1.995 local terms energy: -102.864877 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -37.392 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -2.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -559.427775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.427775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.427775 (E_RNA) where: Base-Base interactions energy: -368.642 where: short stacking energy: -166.080 Base-Backbone interact. energy: -0.577 local terms energy: -190.208787 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -54.026 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: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -534.810719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.810719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.810719 (E_RNA) where: Base-Base interactions energy: -366.340 where: short stacking energy: -137.328 Base-Backbone interact. energy: -1.472 local terms energy: -166.999014 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -36.132 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -534.607490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.607490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.607490 (E_RNA) where: Base-Base interactions energy: -370.895 where: short stacking energy: -134.579 Base-Backbone interact. energy: -1.431 local terms energy: -162.282341 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -458.114063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.114063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.114063 (E_RNA) where: Base-Base interactions energy: -289.396 where: short stacking energy: -136.032 Base-Backbone interact. energy: -0.236 local terms energy: -168.482803 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -38.719 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: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -327.008294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.008294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.008294 (E_RNA) where: Base-Base interactions energy: -174.127 where: short stacking energy: -89.667 Base-Backbone interact. energy: -0.124 local terms energy: -152.757421 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -25.949 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: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -396.414597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.414597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.414597 (E_RNA) where: Base-Base interactions energy: -255.167 where: short stacking energy: -113.227 Base-Backbone interact. energy: -0.337 local terms energy: -140.910530 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -29.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -308.145883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.145883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.145883 (E_RNA) where: Base-Base interactions energy: -178.346 where: short stacking energy: -86.169 Base-Backbone interact. energy: 0.019 local terms energy: -129.818471 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -12.716 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: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -266.276720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.276720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.276720 (E_RNA) where: Base-Base interactions energy: -160.139 where: short stacking energy: -77.617 Base-Backbone interact. energy: 2.475 local terms energy: -108.613057 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -8.317 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: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -178.694469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.694469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.694469 (E_RNA) where: Base-Base interactions energy: -76.137 where: short stacking energy: -40.476 Base-Backbone interact. energy: -1.223 local terms energy: -101.334680 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -19.922 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: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -151.569969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.569969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.569969 (E_RNA) where: Base-Base interactions energy: -37.591 where: short stacking energy: -34.677 Base-Backbone interact. energy: 0.118 local terms energy: -114.097141 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -1.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -543.943816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.943816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.943816 (E_RNA) where: Base-Base interactions energy: -356.204 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.928 local terms energy: -186.812649 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -550.286667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.286667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.286667 (E_RNA) where: Base-Base interactions energy: -372.778 where: short stacking energy: -141.400 Base-Backbone interact. energy: -0.709 local terms energy: -176.799685 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -514.879785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.879785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.879785 (E_RNA) where: Base-Base interactions energy: -352.484 where: short stacking energy: -145.080 Base-Backbone interact. energy: -0.048 local terms energy: -162.347534 where: bonds (distance) C4'-P energy: -34.805 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -40.652 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: 63 Temperature: 1.050000 Total energy: -452.429314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.429314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.429314 (E_RNA) where: Base-Base interactions energy: -287.189 where: short stacking energy: -121.040 Base-Backbone interact. energy: -0.818 local terms energy: -164.422637 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -35.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -377.451175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.451175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.451175 (E_RNA) where: Base-Base interactions energy: -234.668 where: short stacking energy: -112.667 Base-Backbone interact. energy: -0.142 local terms energy: -142.641033 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -26.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -386.293595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.293595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.293595 (E_RNA) where: Base-Base interactions energy: -251.783 where: short stacking energy: -111.575 Base-Backbone interact. energy: -0.516 local terms energy: -133.994226 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -27.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -298.365348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.365348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.365348 (E_RNA) where: Base-Base interactions energy: -165.258 where: short stacking energy: -80.812 Base-Backbone interact. energy: -0.258 local terms energy: -132.849328 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -20.631 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: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -273.403366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.403366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.403366 (E_RNA) where: Base-Base interactions energy: -163.513 where: short stacking energy: -74.627 Base-Backbone interact. energy: 0.176 local terms energy: -111.111653 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -7.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -184.299511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.299511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.299511 (E_RNA) where: Base-Base interactions energy: -92.626 where: short stacking energy: -37.345 Base-Backbone interact. energy: 0.173 local terms energy: -91.846286 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: 3.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -143.632912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.632912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.632912 (E_RNA) where: Base-Base interactions energy: -51.819 where: short stacking energy: -49.999 Base-Backbone interact. energy: 0.281 local terms energy: -92.521865 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: 1.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -555.813870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.813870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.813870 (E_RNA) where: Base-Base interactions energy: -369.368 where: short stacking energy: -162.626 Base-Backbone interact. energy: -0.350 local terms energy: -186.096571 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -52.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -540.413025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.413025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.413025 (E_RNA) where: Base-Base interactions energy: -375.644 where: short stacking energy: -151.031 Base-Backbone interact. energy: -0.341 local terms energy: -164.428240 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -39.971 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: 64 Temperature: 1.000000 Total energy: -519.569652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.569652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.569652 (E_RNA) where: Base-Base interactions energy: -353.823 where: short stacking energy: -140.661 Base-Backbone interact. energy: -0.720 local terms energy: -165.026223 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -435.990084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.990084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.990084 (E_RNA) where: Base-Base interactions energy: -296.665 where: short stacking energy: -130.678 Base-Backbone interact. energy: 1.031 local terms energy: -140.356001 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -32.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -409.102585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.102585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.102585 (E_RNA) where: Base-Base interactions energy: -260.200 where: short stacking energy: -115.714 Base-Backbone interact. energy: -0.472 local terms energy: -148.431504 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -31.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -365.466571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.466571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.466571 (E_RNA) where: Base-Base interactions energy: -219.450 where: short stacking energy: -94.720 Base-Backbone interact. energy: -1.008 local terms energy: -145.008032 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -20.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -306.903978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.903978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.903978 (E_RNA) where: Base-Base interactions energy: -186.837 where: short stacking energy: -87.993 Base-Backbone interact. energy: -0.890 local terms energy: -119.176603 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -15.542 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: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -258.862764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.862764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.862764 (E_RNA) where: Base-Base interactions energy: -135.616 where: short stacking energy: -78.314 Base-Backbone interact. energy: -0.152 local terms energy: -123.095107 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -26.994 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: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -150.144790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.144790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.144790 (E_RNA) where: Base-Base interactions energy: -54.084 where: short stacking energy: -42.653 Base-Backbone interact. energy: -0.699 local terms energy: -95.361774 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: 5.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -179.978539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.978539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.978539 (E_RNA) where: Base-Base interactions energy: -91.931 where: short stacking energy: -53.055 Base-Backbone interact. energy: -0.644 local terms energy: -87.402958 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -5.889 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: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -538.960122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.960122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.960122 (E_RNA) where: Base-Base interactions energy: -361.018 where: short stacking energy: -162.208 Base-Backbone interact. energy: -0.304 local terms energy: -177.637919 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -37.208 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -543.198449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.198449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.198449 (E_RNA) where: Base-Base interactions energy: -391.077 where: short stacking energy: -154.195 Base-Backbone interact. energy: -0.015 local terms energy: -152.106440 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -42.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -541.137280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.137280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.137280 (E_RNA) where: Base-Base interactions energy: -377.390 where: short stacking energy: -144.756 Base-Backbone interact. energy: -0.222 local terms energy: -163.525639 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -440.474731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.474731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.474731 (E_RNA) where: Base-Base interactions energy: -288.945 where: short stacking energy: -127.011 Base-Backbone interact. energy: -0.966 local terms energy: -150.563814 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -38.215 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -29.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -423.450240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.450240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.450240 (E_RNA) where: Base-Base interactions energy: -266.582 where: short stacking energy: -128.953 Base-Backbone interact. energy: -0.409 local terms energy: -156.459407 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -35.855 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -360.135520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.135520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.135520 (E_RNA) where: Base-Base interactions energy: -214.193 where: short stacking energy: -86.884 Base-Backbone interact. energy: -0.298 local terms energy: -145.644695 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -20.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -277.373387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.373387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.373387 (E_RNA) where: Base-Base interactions energy: -155.853 where: short stacking energy: -80.140 Base-Backbone interact. energy: -0.312 local terms energy: -121.208598 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -20.534 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: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -169.683845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.683845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.683845 (E_RNA) where: Base-Base interactions energy: -82.570 where: short stacking energy: -57.525 Base-Backbone interact. energy: -0.583 local terms energy: -86.531150 where: bonds (distance) C4'-P energy: -6.681 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -3.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -250.688424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.688424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.688424 (E_RNA) where: Base-Base interactions energy: -129.949 where: short stacking energy: -68.150 Base-Backbone interact. energy: -0.501 local terms energy: -120.238328 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -14.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -142.399941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.399941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.399941 (E_RNA) where: Base-Base interactions energy: -43.103 where: short stacking energy: -44.182 Base-Backbone interact. energy: 0.461 local terms energy: -99.758756 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: 7.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -552.259313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.259313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.259313 (E_RNA) where: Base-Base interactions energy: -375.690 where: short stacking energy: -143.031 Base-Backbone interact. energy: 0.158 local terms energy: -176.727977 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -531.035166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.035166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.035166 (E_RNA) where: Base-Base interactions energy: -342.541 where: short stacking energy: -156.126 Base-Backbone interact. energy: -1.946 local terms energy: -186.547654 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -531.056306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.056306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.056306 (E_RNA) where: Base-Base interactions energy: -367.489 where: short stacking energy: -136.116 Base-Backbone interact. energy: -0.386 local terms energy: -163.620317 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -44.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -463.618232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.618232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.618232 (E_RNA) where: Base-Base interactions energy: -305.689 where: short stacking energy: -135.685 Base-Backbone interact. energy: 1.550 local terms energy: -159.478878 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -19.678 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: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -409.113365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.113365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.113365 (E_RNA) where: Base-Base interactions energy: -268.146 where: short stacking energy: -129.773 Base-Backbone interact. energy: -0.697 local terms energy: -140.270175 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -31.283 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: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -350.459487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.459487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.459487 (E_RNA) where: Base-Base interactions energy: -218.591 where: short stacking energy: -102.889 Base-Backbone interact. energy: -0.676 local terms energy: -131.191876 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -23.730 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: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -274.618520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.618520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.618520 (E_RNA) where: Base-Base interactions energy: -148.971 where: short stacking energy: -60.409 Base-Backbone interact. energy: -0.429 local terms energy: -125.218323 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -21.836 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: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -212.917487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.917487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.917487 (E_RNA) where: Base-Base interactions energy: -98.929 where: short stacking energy: -66.372 Base-Backbone interact. energy: -1.081 local terms energy: -112.907584 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -11.785 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: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -250.768244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.768244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.768244 (E_RNA) where: Base-Base interactions energy: -141.155 where: short stacking energy: -57.038 Base-Backbone interact. energy: 2.180 local terms energy: -111.793495 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -2.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -145.028390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.028390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.028390 (E_RNA) where: Base-Base interactions energy: -44.652 where: short stacking energy: -35.993 Base-Backbone interact. energy: -0.407 local terms energy: -105.083624 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -3.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.115 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -552.781780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.781780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.781780 (E_RNA) where: Base-Base interactions energy: -369.656 where: short stacking energy: -151.888 Base-Backbone interact. energy: -0.334 local terms energy: -182.792105 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -37.646 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -43.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -540.668607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.668607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.668607 (E_RNA) where: Base-Base interactions energy: -359.200 where: short stacking energy: -167.023 Base-Backbone interact. energy: -0.047 local terms energy: -181.421794 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -34.611 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -53.325 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: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -543.590095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.590095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.590095 (E_RNA) where: Base-Base interactions energy: -375.641 where: short stacking energy: -153.656 Base-Backbone interact. energy: -0.472 local terms energy: -167.477048 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -46.956 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: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -479.677037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.677037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.677037 (E_RNA) where: Base-Base interactions energy: -312.486 where: short stacking energy: -143.936 Base-Backbone interact. energy: -1.472 local terms energy: -165.718659 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -44.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -423.211205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.211205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.211205 (E_RNA) where: Base-Base interactions energy: -274.374 where: short stacking energy: -126.390 Base-Backbone interact. energy: 0.397 local terms energy: -150.136656 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -32.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -368.027143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.027143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.027143 (E_RNA) where: Base-Base interactions energy: -225.406 where: short stacking energy: -101.247 Base-Backbone interact. energy: -0.798 local terms energy: -141.822796 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -25.162 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: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -293.959575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.959575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.959575 (E_RNA) where: Base-Base interactions energy: -161.154 where: short stacking energy: -87.250 Base-Backbone interact. energy: 0.598 local terms energy: -133.403604 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -17.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -278.004156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.004156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.004156 (E_RNA) where: Base-Base interactions energy: -164.260 where: short stacking energy: -82.411 Base-Backbone interact. energy: -0.583 local terms energy: -113.160251 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -18.495 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: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -175.338574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.338574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.338574 (E_RNA) where: Base-Base interactions energy: -82.701 where: short stacking energy: -56.615 Base-Backbone interact. energy: -0.350 local terms energy: -92.287221 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -179.532717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.532717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.532717 (E_RNA) where: Base-Base interactions energy: -90.394 where: short stacking energy: -41.993 Base-Backbone interact. energy: -1.964 local terms energy: -87.581672 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: 5.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -547.631612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.631612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.631612 (E_RNA) where: Base-Base interactions energy: -376.403 where: short stacking energy: -144.346 Base-Backbone interact. energy: -0.769 local terms energy: -170.815562 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -524.888786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.888786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.888786 (E_RNA) where: Base-Base interactions energy: -349.027 where: short stacking energy: -147.958 Base-Backbone interact. energy: 1.270 local terms energy: -177.131951 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -543.064414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.064414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.064414 (E_RNA) where: Base-Base interactions energy: -376.104 where: short stacking energy: -141.895 Base-Backbone interact. energy: -0.103 local terms energy: -166.857292 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -435.774278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.774278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.774278 (E_RNA) where: Base-Base interactions energy: -285.466 where: short stacking energy: -117.794 Base-Backbone interact. energy: -0.820 local terms energy: -149.488762 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -28.964 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: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -439.127612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.127612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.127612 (E_RNA) where: Base-Base interactions energy: -287.485 where: short stacking energy: -123.420 Base-Backbone interact. energy: -0.349 local terms energy: -151.293455 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -387.251792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.251792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.251792 (E_RNA) where: Base-Base interactions energy: -238.554 where: short stacking energy: -114.581 Base-Backbone interact. energy: -0.460 local terms energy: -148.238088 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -32.238 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: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -319.478540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.478540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.478540 (E_RNA) where: Base-Base interactions energy: -184.192 where: short stacking energy: -95.816 Base-Backbone interact. energy: 1.151 local terms energy: -136.436557 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -28.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -268.700486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.700486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.700486 (E_RNA) where: Base-Base interactions energy: -163.630 where: short stacking energy: -94.784 Base-Backbone interact. energy: -0.444 local terms energy: -104.626775 where: bonds (distance) C4'-P energy: -11.521 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -229.106514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.106514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.106514 (E_RNA) where: Base-Base interactions energy: -121.893 where: short stacking energy: -64.199 Base-Backbone interact. energy: -0.708 local terms energy: -106.505000 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -5.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -152.223854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.223854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.223854 (E_RNA) where: Base-Base interactions energy: -55.072 where: short stacking energy: -36.495 Base-Backbone interact. energy: 2.004 local terms energy: -99.155673 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: 1.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -538.622053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.622053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.622053 (E_RNA) where: Base-Base interactions energy: -379.916 where: short stacking energy: -144.570 Base-Backbone interact. energy: -0.697 local terms energy: -158.008993 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -550.723175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.723175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.723175 (E_RNA) where: Base-Base interactions energy: -386.399 where: short stacking energy: -152.758 Base-Backbone interact. energy: -0.398 local terms energy: -163.925941 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -19.497 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: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -525.035863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.035863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.035863 (E_RNA) where: Base-Base interactions energy: -350.720 where: short stacking energy: -157.849 Base-Backbone interact. energy: -0.201 local terms energy: -174.779225 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -475.955459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.955459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.955459 (E_RNA) where: Base-Base interactions energy: -311.595 where: short stacking energy: -148.987 Base-Backbone interact. energy: -0.043 local terms energy: -164.317002 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -43.083 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: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -423.656093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.656093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.656093 (E_RNA) where: Base-Base interactions energy: -271.683 where: short stacking energy: -134.974 Base-Backbone interact. energy: -0.863 local terms energy: -151.110388 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -31.232 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: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -379.702320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.702320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.702320 (E_RNA) where: Base-Base interactions energy: -230.410 where: short stacking energy: -117.111 Base-Backbone interact. energy: -0.568 local terms energy: -148.724088 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -297.069371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.069371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.069371 (E_RNA) where: Base-Base interactions energy: -186.234 where: short stacking energy: -82.347 Base-Backbone interact. energy: -0.564 local terms energy: -110.931689 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -14.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -225.531129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.531129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.531129 (E_RNA) where: Base-Base interactions energy: -116.568 where: short stacking energy: -47.554 Base-Backbone interact. energy: 0.177 local terms energy: -109.140866 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -20.520 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: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -275.892335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.892335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.892335 (E_RNA) where: Base-Base interactions energy: -145.275 where: short stacking energy: -69.651 Base-Backbone interact. energy: 0.940 local terms energy: -131.806505 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -16.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -165.644765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.644765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.644765 (E_RNA) where: Base-Base interactions energy: -70.731 where: short stacking energy: -50.683 Base-Backbone interact. energy: -0.666 local terms energy: -94.247629 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: 3.583 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: 70 Temperature: 0.900000 Total energy: -554.971268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.971268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.971268 (E_RNA) where: Base-Base interactions energy: -393.841 where: short stacking energy: -156.067 Base-Backbone interact. energy: -0.416 local terms energy: -160.713340 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -533.716819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.716819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.716819 (E_RNA) where: Base-Base interactions energy: -369.159 where: short stacking energy: -143.080 Base-Backbone interact. energy: -0.225 local terms energy: -165.473635 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -46.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -494.846627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.846627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.846627 (E_RNA) where: Base-Base interactions energy: -329.381 where: short stacking energy: -151.229 Base-Backbone interact. energy: 1.626 local terms energy: -167.091212 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -496.772709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.772709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.772709 (E_RNA) where: Base-Base interactions energy: -328.390 where: short stacking energy: -152.693 Base-Backbone interact. energy: -0.011 local terms energy: -168.371760 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -46.588 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: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -438.850793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.850793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.850793 (E_RNA) where: Base-Base interactions energy: -290.240 where: short stacking energy: -131.698 Base-Backbone interact. energy: -0.246 local terms energy: -148.365655 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -369.029348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.029348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.029348 (E_RNA) where: Base-Base interactions energy: -226.797 where: short stacking energy: -105.441 Base-Backbone interact. energy: 0.036 local terms energy: -142.268961 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -25.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -276.755641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.755641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.755641 (E_RNA) where: Base-Base interactions energy: -159.281 where: short stacking energy: -82.018 Base-Backbone interact. energy: -0.886 local terms energy: -116.588280 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -13.087 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: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -269.371446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.371446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.371446 (E_RNA) where: Base-Base interactions energy: -165.663 where: short stacking energy: -67.593 Base-Backbone interact. energy: -0.901 local terms energy: -104.825163 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -13.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.018 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -279.282762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.282762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.282762 (E_RNA) where: Base-Base interactions energy: -153.055 where: short stacking energy: -66.956 Base-Backbone interact. energy: 0.626 local terms energy: -126.853723 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -16.925 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: 70 Temperature: 1.350000 Total energy: -148.085489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.085489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.085489 (E_RNA) where: Base-Base interactions energy: -46.342 where: short stacking energy: -34.377 Base-Backbone interact. energy: -0.742 local terms energy: -101.002010 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -16.615 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: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -552.737540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.737540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.737540 (E_RNA) where: Base-Base interactions energy: -379.187 where: short stacking energy: -148.738 Base-Backbone interact. energy: -1.404 local terms energy: -172.146339 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -44.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -529.949325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.949325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.949325 (E_RNA) where: Base-Base interactions energy: -361.449 where: short stacking energy: -137.896 Base-Backbone interact. energy: -0.704 local terms energy: -167.796859 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -491.929574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.929574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.929574 (E_RNA) where: Base-Base interactions energy: -333.468 where: short stacking energy: -137.452 Base-Backbone interact. energy: -0.170 local terms energy: -158.291299 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -498.842738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.842738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.842738 (E_RNA) where: Base-Base interactions energy: -343.095 where: short stacking energy: -147.560 Base-Backbone interact. energy: -0.675 local terms energy: -155.072325 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -18.885 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: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -461.138172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.138172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.138172 (E_RNA) where: Base-Base interactions energy: -323.218 where: short stacking energy: -146.098 Base-Backbone interact. energy: 0.039 local terms energy: -137.958645 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -354.298406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.298406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.298406 (E_RNA) where: Base-Base interactions energy: -212.113 where: short stacking energy: -104.191 Base-Backbone interact. energy: -1.261 local terms energy: -140.924831 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -27.313 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: 71 Temperature: 1.200000 Total energy: -274.076512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.076512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.076512 (E_RNA) where: Base-Base interactions energy: -141.447 where: short stacking energy: -75.962 Base-Backbone interact. energy: -0.046 local terms energy: -132.583579 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -18.319 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: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -264.498041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.498041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.498041 (E_RNA) where: Base-Base interactions energy: -133.509 where: short stacking energy: -73.055 Base-Backbone interact. energy: 0.241 local terms energy: -131.230784 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -15.978 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: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -251.762428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.762428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.762428 (E_RNA) where: Base-Base interactions energy: -126.219 where: short stacking energy: -58.099 Base-Backbone interact. energy: -0.793 local terms energy: -124.750597 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -9.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -150.305373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.305373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.305373 (E_RNA) where: Base-Base interactions energy: -49.230 where: short stacking energy: -23.670 Base-Backbone interact. energy: 0.266 local terms energy: -102.435904 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: 11.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -561.882949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.882949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.882949 (E_RNA) where: Base-Base interactions energy: -394.825 where: short stacking energy: -161.139 Base-Backbone interact. energy: -0.039 local terms energy: -167.019141 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -527.887572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.887572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.887572 (E_RNA) where: Base-Base interactions energy: -356.982 where: short stacking energy: -143.066 Base-Backbone interact. energy: 2.087 local terms energy: -172.992291 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -527.058657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.058657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.058657 (E_RNA) where: Base-Base interactions energy: -349.054 where: short stacking energy: -153.160 Base-Backbone interact. energy: -0.009 local terms energy: -177.996329 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -50.632 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: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -461.906854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.906854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.906854 (E_RNA) where: Base-Base interactions energy: -302.450 where: short stacking energy: -129.772 Base-Backbone interact. energy: -0.027 local terms energy: -159.429463 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -468.052028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.052028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.052028 (E_RNA) where: Base-Base interactions energy: -303.834 where: short stacking energy: -142.051 Base-Backbone interact. energy: 0.448 local terms energy: -164.665532 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -324.235710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.235710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.235710 (E_RNA) where: Base-Base interactions energy: -193.769 where: short stacking energy: -91.362 Base-Backbone interact. energy: 0.093 local terms energy: -130.558908 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -18.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -300.595548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.595548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.595548 (E_RNA) where: Base-Base interactions energy: -169.859 where: short stacking energy: -93.763 Base-Backbone interact. energy: 0.234 local terms energy: -131.475266 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -19.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -287.217835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.217835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.217835 (E_RNA) where: Base-Base interactions energy: -161.457 where: short stacking energy: -84.710 Base-Backbone interact. energy: -0.295 local terms energy: -125.466297 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -19.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -253.749485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.749485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.749485 (E_RNA) where: Base-Base interactions energy: -139.609 where: short stacking energy: -73.630 Base-Backbone interact. energy: 0.919 local terms energy: -116.239700 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -9.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -155.613212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.613212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.613212 (E_RNA) where: Base-Base interactions energy: -75.245 where: short stacking energy: -48.202 Base-Backbone interact. energy: -0.583 local terms energy: -79.785213 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: 4.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -553.132274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.132274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.132274 (E_RNA) where: Base-Base interactions energy: -388.121 where: short stacking energy: -151.428 Base-Backbone interact. energy: -0.594 local terms energy: -164.416980 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -37.190 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -48.407 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: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -539.501847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.501847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.501847 (E_RNA) where: Base-Base interactions energy: -340.142 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.917 local terms energy: -198.443564 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -53.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -527.314077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.314077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.314077 (E_RNA) where: Base-Base interactions energy: -360.131 where: short stacking energy: -138.006 Base-Backbone interact. energy: -0.054 local terms energy: -167.565089 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -38.696 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -42.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -484.836302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.836302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.836302 (E_RNA) where: Base-Base interactions energy: -330.820 where: short stacking energy: -145.928 Base-Backbone interact. energy: -0.101 local terms energy: -153.915345 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -471.778995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.778995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.778995 (E_RNA) where: Base-Base interactions energy: -318.550 where: short stacking energy: -149.240 Base-Backbone interact. energy: -0.249 local terms energy: -152.980150 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -318.173434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.173434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.173434 (E_RNA) where: Base-Base interactions energy: -175.561 where: short stacking energy: -77.654 Base-Backbone interact. energy: -0.562 local terms energy: -142.050437 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -12.869 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: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -300.084541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.084541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.084541 (E_RNA) where: Base-Base interactions energy: -166.767 where: short stacking energy: -90.629 Base-Backbone interact. energy: -0.706 local terms energy: -132.611429 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -18.488 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: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -272.337075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.337075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.337075 (E_RNA) where: Base-Base interactions energy: -149.408 where: short stacking energy: -52.037 Base-Backbone interact. energy: -0.073 local terms energy: -122.856741 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -8.074 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: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -247.312236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.312236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.312236 (E_RNA) where: Base-Base interactions energy: -127.742 where: short stacking energy: -58.750 Base-Backbone interact. energy: -0.271 local terms energy: -119.298891 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -12.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -144.922775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.922775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.922775 (E_RNA) where: Base-Base interactions energy: -39.362 where: short stacking energy: -35.528 Base-Backbone interact. energy: -0.226 local terms energy: -105.335337 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -15.820 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: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -567.333254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.333254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.333254 (E_RNA) where: Base-Base interactions energy: -396.095 where: short stacking energy: -158.477 Base-Backbone interact. energy: -0.767 local terms energy: -170.471100 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -47.566 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: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -544.594667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.594667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.594667 (E_RNA) where: Base-Base interactions energy: -365.921 where: short stacking energy: -166.680 Base-Backbone interact. energy: -0.272 local terms energy: -178.401560 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -521.986713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.986713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.986713 (E_RNA) where: Base-Base interactions energy: -359.059 where: short stacking energy: -144.968 Base-Backbone interact. energy: -0.475 local terms energy: -163.014165 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -495.612434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.612434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.612434 (E_RNA) where: Base-Base interactions energy: -327.947 where: short stacking energy: -148.154 Base-Backbone interact. energy: -1.125 local terms energy: -166.540967 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -42.966 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: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -479.219230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.219230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.219230 (E_RNA) where: Base-Base interactions energy: -326.982 where: short stacking energy: -133.430 Base-Backbone interact. energy: -1.159 local terms energy: -151.077932 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -40.229 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: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -365.504088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.504088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.504088 (E_RNA) where: Base-Base interactions energy: -208.856 where: short stacking energy: -95.751 Base-Backbone interact. energy: -0.611 local terms energy: -156.036675 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -27.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -273.133193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.133193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.133193 (E_RNA) where: Base-Base interactions energy: -149.218 where: short stacking energy: -70.699 Base-Backbone interact. energy: 1.732 local terms energy: -125.647058 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -10.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -282.346824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.346824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.346824 (E_RNA) where: Base-Base interactions energy: -153.574 where: short stacking energy: -82.288 Base-Backbone interact. energy: -1.092 local terms energy: -129.572120 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -11.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.891 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -280.126166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.126166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.126166 (E_RNA) where: Base-Base interactions energy: -161.653 where: short stacking energy: -62.365 Base-Backbone interact. energy: -0.821 local terms energy: -117.652084 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -7.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -138.362105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.362105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.362105 (E_RNA) where: Base-Base interactions energy: -53.622 where: short stacking energy: -36.005 Base-Backbone interact. energy: -0.454 local terms energy: -84.285664 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -0.000 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: 75 Temperature: 0.900000 Total energy: -558.269163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.269163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.269163 (E_RNA) where: Base-Base interactions energy: -385.826 where: short stacking energy: -145.625 Base-Backbone interact. energy: -0.460 local terms energy: -171.983455 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -545.926227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.926227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.926227 (E_RNA) where: Base-Base interactions energy: -381.321 where: short stacking energy: -153.633 Base-Backbone interact. energy: 0.202 local terms energy: -164.806652 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -45.786 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: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -531.594190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.594190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.594190 (E_RNA) where: Base-Base interactions energy: -358.868 where: short stacking energy: -151.287 Base-Backbone interact. energy: -0.435 local terms energy: -172.291301 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -500.265846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.265846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.265846 (E_RNA) where: Base-Base interactions energy: -335.029 where: short stacking energy: -133.752 Base-Backbone interact. energy: -0.218 local terms energy: -165.019167 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -23.357 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: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -469.271628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.271628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.271628 (E_RNA) where: Base-Base interactions energy: -312.844 where: short stacking energy: -134.463 Base-Backbone interact. energy: -0.088 local terms energy: -156.340039 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -38.975 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: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -382.733254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.733254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.733254 (E_RNA) where: Base-Base interactions energy: -231.623 where: short stacking energy: -105.283 Base-Backbone interact. energy: -0.755 local terms energy: -150.354945 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -26.497 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: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -299.143528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.143528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.143528 (E_RNA) where: Base-Base interactions energy: -175.344 where: short stacking energy: -84.650 Base-Backbone interact. energy: -1.046 local terms energy: -122.753675 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -16.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -268.958525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.958525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.958525 (E_RNA) where: Base-Base interactions energy: -170.754 where: short stacking energy: -78.367 Base-Backbone interact. energy: 0.622 local terms energy: -98.827088 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -11.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -277.838783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.838783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.838783 (E_RNA) where: Base-Base interactions energy: -154.936 where: short stacking energy: -77.319 Base-Backbone interact. energy: -0.174 local terms energy: -122.728862 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -11.613 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: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -163.450133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.450133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.450133 (E_RNA) where: Base-Base interactions energy: -79.807 where: short stacking energy: -45.282 Base-Backbone interact. energy: -0.949 local terms energy: -82.694268 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -10.630 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: 76 Temperature: 0.900000 Total energy: -554.735828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.735828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.735828 (E_RNA) where: Base-Base interactions energy: -389.569 where: short stacking energy: -143.530 Base-Backbone interact. energy: -1.030 local terms energy: -164.136274 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -41.712 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: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -534.795847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.795847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.795847 (E_RNA) where: Base-Base interactions energy: -365.476 where: short stacking energy: -143.893 Base-Backbone interact. energy: -1.425 local terms energy: -167.895179 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -516.674565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.674565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.674565 (E_RNA) where: Base-Base interactions energy: -336.354 where: short stacking energy: -140.259 Base-Backbone interact. energy: -0.402 local terms energy: -179.919090 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -43.671 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: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -494.050493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.050493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.050493 (E_RNA) where: Base-Base interactions energy: -327.213 where: short stacking energy: -145.645 Base-Backbone interact. energy: -0.441 local terms energy: -166.396139 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -45.206 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: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -489.430226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.430226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.430226 (E_RNA) where: Base-Base interactions energy: -332.400 where: short stacking energy: -126.835 Base-Backbone interact. energy: -0.292 local terms energy: -156.737946 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -372.604275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.604275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.604275 (E_RNA) where: Base-Base interactions energy: -228.946 where: short stacking energy: -107.551 Base-Backbone interact. energy: -0.585 local terms energy: -143.073600 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -36.410 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -30.911 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: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -297.340226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.340226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.340226 (E_RNA) where: Base-Base interactions energy: -171.967 where: short stacking energy: -76.745 Base-Backbone interact. energy: -1.220 local terms energy: -124.153250 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -14.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -267.526038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.526038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.526038 (E_RNA) where: Base-Base interactions energy: -156.257 where: short stacking energy: -63.451 Base-Backbone interact. energy: 3.948 local terms energy: -115.216773 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -7.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -249.144592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.144592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.144592 (E_RNA) where: Base-Base interactions energy: -128.815 where: short stacking energy: -67.867 Base-Backbone interact. energy: 1.005 local terms energy: -121.334737 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -9.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -143.910472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.910472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.910472 (E_RNA) where: Base-Base interactions energy: -41.907 where: short stacking energy: -37.628 Base-Backbone interact. energy: -0.373 local terms energy: -101.631180 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -4.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -560.804975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.804975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.804975 (E_RNA) where: Base-Base interactions energy: -397.543 where: short stacking energy: -154.334 Base-Backbone interact. energy: -0.809 local terms energy: -162.452457 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -41.752 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: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -542.019805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.019805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.019805 (E_RNA) where: Base-Base interactions energy: -381.329 where: short stacking energy: -152.653 Base-Backbone interact. energy: -0.886 local terms energy: -159.804267 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -520.173349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.173349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.173349 (E_RNA) where: Base-Base interactions energy: -352.989 where: short stacking energy: -145.568 Base-Backbone interact. energy: -0.079 local terms energy: -167.105438 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -26.781 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: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -487.933292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.933292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.933292 (E_RNA) where: Base-Base interactions energy: -327.278 where: short stacking energy: -153.223 Base-Backbone interact. energy: 0.338 local terms energy: -160.993685 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -482.531941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.531941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.531941 (E_RNA) where: Base-Base interactions energy: -315.508 where: short stacking energy: -141.253 Base-Backbone interact. energy: -0.074 local terms energy: -166.949279 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -357.573714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.573714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.573714 (E_RNA) where: Base-Base interactions energy: -216.885 where: short stacking energy: -113.647 Base-Backbone interact. energy: -0.132 local terms energy: -140.556442 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -22.406 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: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -387.106186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.106186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.106186 (E_RNA) where: Base-Base interactions energy: -242.925 where: short stacking energy: -103.628 Base-Backbone interact. energy: 0.706 local terms energy: -144.886724 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -24.502 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: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -283.538179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.538179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.538179 (E_RNA) where: Base-Base interactions energy: -162.904 where: short stacking energy: -73.258 Base-Backbone interact. energy: -0.168 local terms energy: -120.466095 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -12.962 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: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -207.187945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.187945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.187945 (E_RNA) where: Base-Base interactions energy: -104.475 where: short stacking energy: -57.291 Base-Backbone interact. energy: 3.446 local terms energy: -106.158860 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -6.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -155.981830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.981830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.981830 (E_RNA) where: Base-Base interactions energy: -42.862 where: short stacking energy: -39.288 Base-Backbone interact. energy: -0.277 local terms energy: -112.842712 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -14.807 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: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -559.737642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.737642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.737642 (E_RNA) where: Base-Base interactions energy: -386.203 where: short stacking energy: -144.742 Base-Backbone interact. energy: -0.220 local terms energy: -173.314418 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -532.683590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.683590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.683590 (E_RNA) where: Base-Base interactions energy: -357.344 where: short stacking energy: -140.396 Base-Backbone interact. energy: 0.040 local terms energy: -175.861638 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -42.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -520.392789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.392789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.392789 (E_RNA) where: Base-Base interactions energy: -354.360 where: short stacking energy: -144.679 Base-Backbone interact. energy: -0.413 local terms energy: -165.619551 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -38.031 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -47.244 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: 78 Temperature: 1.050000 Total energy: -508.193792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.193792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.193792 (E_RNA) where: Base-Base interactions energy: -345.901 where: short stacking energy: -141.335 Base-Backbone interact. energy: -0.600 local terms energy: -161.692811 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -44.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -496.471873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.471873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.471873 (E_RNA) where: Base-Base interactions energy: -319.021 where: short stacking energy: -127.708 Base-Backbone interact. energy: -0.008 local terms energy: -177.443491 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -44.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -321.989153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.989153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.989153 (E_RNA) where: Base-Base interactions energy: -184.905 where: short stacking energy: -103.160 Base-Backbone interact. energy: -2.147 local terms energy: -136.729161 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -17.137 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: 1.792 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -419.500881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.500881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.500881 (E_RNA) where: Base-Base interactions energy: -272.329 where: short stacking energy: -109.436 Base-Backbone interact. energy: -0.382 local terms energy: -146.789257 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -294.667686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.667686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.667686 (E_RNA) where: Base-Base interactions energy: -171.010 where: short stacking energy: -95.059 Base-Backbone interact. energy: -0.145 local terms energy: -123.512855 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -15.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -255.131965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.131965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.131965 (E_RNA) where: Base-Base interactions energy: -141.125 where: short stacking energy: -75.000 Base-Backbone interact. energy: -0.658 local terms energy: -113.349151 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -8.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -145.043678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.043678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.043678 (E_RNA) where: Base-Base interactions energy: -49.950 where: short stacking energy: -47.373 Base-Backbone interact. energy: -0.172 local terms energy: -94.921414 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -1.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -565.921358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.921358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.921358 (E_RNA) where: Base-Base interactions energy: -398.840 where: short stacking energy: -151.939 Base-Backbone interact. energy: -0.471 local terms energy: -166.610167 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -549.142437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.142437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.142437 (E_RNA) where: Base-Base interactions energy: -388.544 where: short stacking energy: -147.700 Base-Backbone interact. energy: 0.924 local terms energy: -161.522337 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -43.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -493.760978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.760978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.760978 (E_RNA) where: Base-Base interactions energy: -332.224 where: short stacking energy: -137.854 Base-Backbone interact. energy: 0.111 local terms energy: -161.647878 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -521.586829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.586829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.586829 (E_RNA) where: Base-Base interactions energy: -347.470 where: short stacking energy: -144.051 Base-Backbone interact. energy: -1.082 local terms energy: -173.034885 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -43.674 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: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -467.445557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.445557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.445557 (E_RNA) where: Base-Base interactions energy: -302.221 where: short stacking energy: -137.764 Base-Backbone interact. energy: -0.169 local terms energy: -165.055145 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -433.429621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.429621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.429621 (E_RNA) where: Base-Base interactions energy: -283.873 where: short stacking energy: -120.602 Base-Backbone interact. energy: -1.470 local terms energy: -148.087212 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -308.683010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.683010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.683010 (E_RNA) where: Base-Base interactions energy: -178.195 where: short stacking energy: -82.611 Base-Backbone interact. energy: -0.432 local terms energy: -130.056393 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -15.406 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: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -266.664682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.664682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.664682 (E_RNA) where: Base-Base interactions energy: -141.131 where: short stacking energy: -74.263 Base-Backbone interact. energy: 0.860 local terms energy: -127.488604 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -11.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -268.523341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.523341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.523341 (E_RNA) where: Base-Base interactions energy: -152.074 where: short stacking energy: -69.242 Base-Backbone interact. energy: 0.161 local terms energy: -116.610868 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -7.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -150.292471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.292471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.292471 (E_RNA) where: Base-Base interactions energy: -55.426 where: short stacking energy: -49.287 Base-Backbone interact. energy: 1.110 local terms energy: -95.976670 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -575.367750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.367750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.367750 (E_RNA) where: Base-Base interactions energy: -399.575 where: short stacking energy: -159.067 Base-Backbone interact. energy: 0.524 local terms energy: -176.316794 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -18.927 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: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -545.059915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.059915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.059915 (E_RNA) where: Base-Base interactions energy: -384.909 where: short stacking energy: -158.035 Base-Backbone interact. energy: 0.836 local terms energy: -160.987617 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -39.422 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: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -496.821894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.821894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.821894 (E_RNA) where: Base-Base interactions energy: -333.735 where: short stacking energy: -157.665 Base-Backbone interact. energy: -0.034 local terms energy: -163.052927 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -45.349 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: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -507.720352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.720352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.720352 (E_RNA) where: Base-Base interactions energy: -345.584 where: short stacking energy: -147.034 Base-Backbone interact. energy: 2.516 local terms energy: -164.905432 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -437.020422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.020422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.020422 (E_RNA) where: Base-Base interactions energy: -297.615 where: short stacking energy: -122.592 Base-Backbone interact. energy: -1.416 local terms energy: -138.936702 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -30.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -468.432198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.432198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.432198 (E_RNA) where: Base-Base interactions energy: -316.812 where: short stacking energy: -139.463 Base-Backbone interact. energy: -0.307 local terms energy: -151.312247 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -20.992 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: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -335.484595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.484595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.484595 (E_RNA) where: Base-Base interactions energy: -193.086 where: short stacking energy: -84.684 Base-Backbone interact. energy: 0.103 local terms energy: -142.501939 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -18.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -273.571899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.571899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.571899 (E_RNA) where: Base-Base interactions energy: -139.972 where: short stacking energy: -69.963 Base-Backbone interact. energy: -0.656 local terms energy: -132.943690 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -10.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -266.582793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.582793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.582793 (E_RNA) where: Base-Base interactions energy: -146.616 where: short stacking energy: -77.665 Base-Backbone interact. energy: -0.099 local terms energy: -119.867631 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -14.268 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: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -148.016677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.016677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.016677 (E_RNA) where: Base-Base interactions energy: -46.910 where: short stacking energy: -41.910 Base-Backbone interact. energy: -1.198 local terms energy: -99.908170 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: 0.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -554.582625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.582625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.582625 (E_RNA) where: Base-Base interactions energy: -390.234 where: short stacking energy: -146.975 Base-Backbone interact. energy: -0.350 local terms energy: -163.998735 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -38.123 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -519.707712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.707712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.707712 (E_RNA) where: Base-Base interactions energy: -353.483 where: short stacking energy: -142.396 Base-Backbone interact. energy: -0.853 local terms energy: -165.371547 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -499.890142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.890142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.890142 (E_RNA) where: Base-Base interactions energy: -329.473 where: short stacking energy: -154.045 Base-Backbone interact. energy: -0.068 local terms energy: -170.349775 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -49.444 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: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -502.686839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.686839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.686839 (E_RNA) where: Base-Base interactions energy: -332.835 where: short stacking energy: -141.508 Base-Backbone interact. energy: -0.791 local terms energy: -169.061415 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -47.060 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: 81 Temperature: 1.100000 Total energy: -452.367442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.367442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.367442 (E_RNA) where: Base-Base interactions energy: -297.451 where: short stacking energy: -129.617 Base-Backbone interact. energy: -0.245 local terms energy: -154.671132 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -34.893 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: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -451.824078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.824078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.824078 (E_RNA) where: Base-Base interactions energy: -293.454 where: short stacking energy: -129.133 Base-Backbone interact. energy: -1.236 local terms energy: -157.134666 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -36.110 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: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -312.278107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.278107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.278107 (E_RNA) where: Base-Base interactions energy: -174.106 where: short stacking energy: -88.928 Base-Backbone interact. energy: -0.686 local terms energy: -137.485778 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -19.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -275.916359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.916359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.916359 (E_RNA) where: Base-Base interactions energy: -155.306 where: short stacking energy: -85.091 Base-Backbone interact. energy: 1.873 local terms energy: -122.483847 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -11.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -280.379078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.379078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.379078 (E_RNA) where: Base-Base interactions energy: -186.181 where: short stacking energy: -94.902 Base-Backbone interact. energy: -0.154 local terms energy: -94.043802 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -12.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -157.314498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.314498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.314498 (E_RNA) where: Base-Base interactions energy: -68.462 where: short stacking energy: -49.551 Base-Backbone interact. energy: 1.630 local terms energy: -90.481849 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: 2.814 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: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -559.091231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.091231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.091231 (E_RNA) where: Base-Base interactions energy: -386.172 where: short stacking energy: -149.244 Base-Backbone interact. energy: -0.725 local terms energy: -172.194854 where: bonds (distance) C4'-P energy: -34.805 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -538.663971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.663971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.663971 (E_RNA) where: Base-Base interactions energy: -372.931 where: short stacking energy: -130.555 Base-Backbone interact. energy: 2.267 local terms energy: -168.000003 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -38.593 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: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -512.288603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.288603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.288603 (E_RNA) where: Base-Base interactions energy: -340.998 where: short stacking energy: -149.954 Base-Backbone interact. energy: 1.796 local terms energy: -173.087015 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -522.521111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.521111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.521111 (E_RNA) where: Base-Base interactions energy: -336.063 where: short stacking energy: -151.171 Base-Backbone interact. energy: 0.320 local terms energy: -186.777900 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -54.213 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: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -445.525982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.525982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.525982 (E_RNA) where: Base-Base interactions energy: -294.852 where: short stacking energy: -129.851 Base-Backbone interact. energy: -0.408 local terms energy: -150.266189 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -17.193 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: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -464.681822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.681822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.681822 (E_RNA) where: Base-Base interactions energy: -301.080 where: short stacking energy: -128.661 Base-Backbone interact. energy: 1.178 local terms energy: -164.779411 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -307.624161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.624161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.624161 (E_RNA) where: Base-Base interactions energy: -173.648 where: short stacking energy: -96.870 Base-Backbone interact. energy: 0.158 local terms energy: -134.134940 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -23.805 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: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -217.144203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.144203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.144203 (E_RNA) where: Base-Base interactions energy: -111.240 where: short stacking energy: -58.592 Base-Backbone interact. energy: -1.247 local terms energy: -104.657731 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -0.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -261.349422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.349422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.349422 (E_RNA) where: Base-Base interactions energy: -142.382 where: short stacking energy: -74.221 Base-Backbone interact. energy: -0.778 local terms energy: -118.188892 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -6.487 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: 82 Temperature: 1.350000 Total energy: -154.455609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.455609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.455609 (E_RNA) where: Base-Base interactions energy: -62.607 where: short stacking energy: -51.919 Base-Backbone interact. energy: -0.123 local terms energy: -91.724865 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -0.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -567.023783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.023783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.023783 (E_RNA) where: Base-Base interactions energy: -397.514 where: short stacking energy: -157.607 Base-Backbone interact. energy: 0.579 local terms energy: -170.088245 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -532.186976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.186976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.186976 (E_RNA) where: Base-Base interactions energy: -360.105 where: short stacking energy: -148.458 Base-Backbone interact. energy: -0.449 local terms energy: -171.723489 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -524.131402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.131402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.131402 (E_RNA) where: Base-Base interactions energy: -347.506 where: short stacking energy: -157.185 Base-Backbone interact. energy: -0.603 local terms energy: -176.022642 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -481.515268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.515268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.515268 (E_RNA) where: Base-Base interactions energy: -328.928 where: short stacking energy: -141.091 Base-Backbone interact. energy: -0.353 local terms energy: -152.234664 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -453.984550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.984550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.984550 (E_RNA) where: Base-Base interactions energy: -296.608 where: short stacking energy: -116.746 Base-Backbone interact. energy: -0.143 local terms energy: -157.233765 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -38.063 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: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -439.057452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.057452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.057452 (E_RNA) where: Base-Base interactions energy: -288.915 where: short stacking energy: -127.225 Base-Backbone interact. energy: -0.354 local terms energy: -149.788340 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -308.905211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.905211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.905211 (E_RNA) where: Base-Base interactions energy: -177.828 where: short stacking energy: -88.980 Base-Backbone interact. energy: -0.438 local terms energy: -130.639560 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -20.030 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: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -264.483586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.483586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.483586 (E_RNA) where: Base-Base interactions energy: -146.318 where: short stacking energy: -72.445 Base-Backbone interact. energy: -0.249 local terms energy: -117.916437 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -11.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -211.740454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.740454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.740454 (E_RNA) where: Base-Base interactions energy: -98.075 where: short stacking energy: -60.241 Base-Backbone interact. energy: -0.275 local terms energy: -113.390571 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -4.507 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: 83 Temperature: 1.350000 Total energy: -167.694225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.694225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.694225 (E_RNA) where: Base-Base interactions energy: -65.536 where: short stacking energy: -55.013 Base-Backbone interact. energy: -0.237 local terms energy: -101.921071 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: 3.916 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: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -516.978606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.978606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.978606 (E_RNA) where: Base-Base interactions energy: -353.323 where: short stacking energy: -150.458 Base-Backbone interact. energy: -0.474 local terms energy: -163.368063 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -17.422 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: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -534.349596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.349596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.349596 (E_RNA) where: Base-Base interactions energy: -369.710 where: short stacking energy: -148.027 Base-Backbone interact. energy: 0.423 local terms energy: -165.062428 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -36.072 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -10.936 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: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -518.239153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.239153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.239153 (E_RNA) where: Base-Base interactions energy: -347.926 where: short stacking energy: -142.432 Base-Backbone interact. energy: -0.040 local terms energy: -170.273095 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -498.977590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.977590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.977590 (E_RNA) where: Base-Base interactions energy: -337.522 where: short stacking energy: -151.959 Base-Backbone interact. energy: 0.243 local terms energy: -161.698067 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -469.111173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.111173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.111173 (E_RNA) where: Base-Base interactions energy: -312.897 where: short stacking energy: -135.974 Base-Backbone interact. energy: 0.916 local terms energy: -157.129806 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -435.028939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.028939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.028939 (E_RNA) where: Base-Base interactions energy: -274.490 where: short stacking energy: -121.766 Base-Backbone interact. energy: -0.023 local terms energy: -160.516317 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -321.962912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.962912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.962912 (E_RNA) where: Base-Base interactions energy: -191.605 where: short stacking energy: -98.292 Base-Backbone interact. energy: -0.758 local terms energy: -129.600499 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -23.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -310.329905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.329905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.329905 (E_RNA) where: Base-Base interactions energy: -193.998 where: short stacking energy: -82.099 Base-Backbone interact. energy: 0.856 local terms energy: -117.209219 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -8.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -163.933191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.933191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.933191 (E_RNA) where: Base-Base interactions energy: -55.212 where: short stacking energy: -51.565 Base-Backbone interact. energy: 0.953 local terms energy: -109.674386 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -1.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -195.092438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.092438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.092438 (E_RNA) where: Base-Base interactions energy: -91.006 where: short stacking energy: -45.511 Base-Backbone interact. energy: -1.108 local terms energy: -103.786377 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -2.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -560.664870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.664870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.664870 (E_RNA) where: Base-Base interactions energy: -385.908 where: short stacking energy: -141.871 Base-Backbone interact. energy: -0.630 local terms energy: -174.126039 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -38.414 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -42.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -532.780501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.780501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.780501 (E_RNA) where: Base-Base interactions energy: -368.424 where: short stacking energy: -145.742 Base-Backbone interact. energy: -0.133 local terms energy: -164.223367 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -509.183498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.183498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.183498 (E_RNA) where: Base-Base interactions energy: -339.083 where: short stacking energy: -145.209 Base-Backbone interact. energy: -0.856 local terms energy: -169.244295 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -482.766560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.766560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.766560 (E_RNA) where: Base-Base interactions energy: -316.597 where: short stacking energy: -130.980 Base-Backbone interact. energy: -0.083 local terms energy: -166.085759 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -37.871 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: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -456.142873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.142873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.142873 (E_RNA) where: Base-Base interactions energy: -303.987 where: short stacking energy: -119.177 Base-Backbone interact. energy: -0.824 local terms energy: -151.331344 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -31.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -423.466794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.466794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.466794 (E_RNA) where: Base-Base interactions energy: -282.948 where: short stacking energy: -112.869 Base-Backbone interact. energy: -0.505 local terms energy: -140.013961 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -33.810 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: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -312.559372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.559372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.559372 (E_RNA) where: Base-Base interactions energy: -175.347 where: short stacking energy: -96.078 Base-Backbone interact. energy: -0.326 local terms energy: -136.886649 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -24.879 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: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -261.067047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.067047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.067047 (E_RNA) where: Base-Base interactions energy: -145.814 where: short stacking energy: -71.806 Base-Backbone interact. energy: -0.738 local terms energy: -114.515011 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -11.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -160.934542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.934542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.934542 (E_RNA) where: Base-Base interactions energy: -70.822 where: short stacking energy: -54.299 Base-Backbone interact. energy: -0.548 local terms energy: -92.158501 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: 7.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.594 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -155.835655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.835655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.835655 (E_RNA) where: Base-Base interactions energy: -50.971 where: short stacking energy: -49.373 Base-Backbone interact. energy: 0.509 local terms energy: -105.373941 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -3.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -559.772978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.772978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.772978 (E_RNA) where: Base-Base interactions energy: -391.178 where: short stacking energy: -156.310 Base-Backbone interact. energy: -0.080 local terms energy: -168.515240 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -40.203 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: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -522.658451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.658451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.658451 (E_RNA) where: Base-Base interactions energy: -360.801 where: short stacking energy: -142.074 Base-Backbone interact. energy: 0.916 local terms energy: -162.772895 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -519.253934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.253934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.253934 (E_RNA) where: Base-Base interactions energy: -339.809 where: short stacking energy: -155.143 Base-Backbone interact. energy: -0.501 local terms energy: -178.943122 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -47.639 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: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -486.446245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.446245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.446245 (E_RNA) where: Base-Base interactions energy: -332.811 where: short stacking energy: -148.609 Base-Backbone interact. energy: -0.776 local terms energy: -152.859639 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -40.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -428.868548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.868548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.868548 (E_RNA) where: Base-Base interactions energy: -284.351 where: short stacking energy: -118.900 Base-Backbone interact. energy: -0.899 local terms energy: -143.618629 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -30.365 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: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -381.422189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.422189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.422189 (E_RNA) where: Base-Base interactions energy: -247.902 where: short stacking energy: -129.584 Base-Backbone interact. energy: -0.055 local terms energy: -133.464984 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -32.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -309.484560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.484560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.484560 (E_RNA) where: Base-Base interactions energy: -198.144 where: short stacking energy: -92.457 Base-Backbone interact. energy: 5.571 local terms energy: -116.910882 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -11.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -261.273009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.273009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.273009 (E_RNA) where: Base-Base interactions energy: -150.708 where: short stacking energy: -80.451 Base-Backbone interact. energy: -0.659 local terms energy: -109.905401 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -12.769 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: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -163.402383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.402383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.402383 (E_RNA) where: Base-Base interactions energy: -58.581 where: short stacking energy: -53.302 Base-Backbone interact. energy: 0.881 local terms energy: -105.928170 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -7.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -161.509950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.509950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.509950 (E_RNA) where: Base-Base interactions energy: -75.442 where: short stacking energy: -46.565 Base-Backbone interact. energy: -0.640 local terms energy: -85.427370 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -4.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -542.593445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.593445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.593445 (E_RNA) where: Base-Base interactions energy: -370.701 where: short stacking energy: -149.793 Base-Backbone interact. energy: -1.106 local terms energy: -170.786884 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -36.169 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: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -511.620972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.620972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.620972 (E_RNA) where: Base-Base interactions energy: -341.716 where: short stacking energy: -153.605 Base-Backbone interact. energy: 0.442 local terms energy: -170.347179 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -24.788 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: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -526.194186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.194186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.194186 (E_RNA) where: Base-Base interactions energy: -375.049 where: short stacking energy: -154.729 Base-Backbone interact. energy: -0.095 local terms energy: -151.049501 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -495.182569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.182569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.182569 (E_RNA) where: Base-Base interactions energy: -329.101 where: short stacking energy: -140.393 Base-Backbone interact. energy: -0.244 local terms energy: -165.837624 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -26.769 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: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -444.344931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.344931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.344931 (E_RNA) where: Base-Base interactions energy: -296.019 where: short stacking energy: -126.888 Base-Backbone interact. energy: -0.590 local terms energy: -147.735294 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -34.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -415.711822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.711822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.711822 (E_RNA) where: Base-Base interactions energy: -273.904 where: short stacking energy: -130.277 Base-Backbone interact. energy: -0.288 local terms energy: -141.520107 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -18.535 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: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -357.081853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.081853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.081853 (E_RNA) where: Base-Base interactions energy: -218.163 where: short stacking energy: -109.846 Base-Backbone interact. energy: -0.039 local terms energy: -138.880295 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -30.160 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: 87 Temperature: 1.250000 Total energy: -290.334276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.334276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.334276 (E_RNA) where: Base-Base interactions energy: -171.675 where: short stacking energy: -89.096 Base-Backbone interact. energy: 1.173 local terms energy: -119.832279 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -14.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -151.836447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.836447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.836447 (E_RNA) where: Base-Base interactions energy: -58.726 where: short stacking energy: -43.207 Base-Backbone interact. energy: -0.733 local terms energy: -92.376852 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: 0.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -150.741507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.741507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.741507 (E_RNA) where: Base-Base interactions energy: -46.570 where: short stacking energy: -42.285 Base-Backbone interact. energy: -0.463 local terms energy: -103.708103 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -0.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -546.570496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.570496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.570496 (E_RNA) where: Base-Base interactions energy: -371.722 where: short stacking energy: -168.755 Base-Backbone interact. energy: -0.476 local terms energy: -176.557084 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -36.638 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -533.146345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.146345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.146345 (E_RNA) where: Base-Base interactions energy: -372.450 where: short stacking energy: -143.331 Base-Backbone interact. energy: 0.147 local terms energy: -160.843545 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -27.178 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: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -491.820484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.820484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.820484 (E_RNA) where: Base-Base interactions energy: -323.020 where: short stacking energy: -149.611 Base-Backbone interact. energy: -0.026 local terms energy: -168.774628 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -43.590 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: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -503.179784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.179784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.179784 (E_RNA) where: Base-Base interactions energy: -344.510 where: short stacking energy: -131.164 Base-Backbone interact. energy: 0.568 local terms energy: -159.238056 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -41.657 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: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -432.648964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.648964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.648964 (E_RNA) where: Base-Base interactions energy: -275.385 where: short stacking energy: -120.682 Base-Backbone interact. energy: -0.167 local terms energy: -157.096308 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -443.282471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.282471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.282471 (E_RNA) where: Base-Base interactions energy: -288.611 where: short stacking energy: -127.272 Base-Backbone interact. energy: 0.983 local terms energy: -155.655255 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -36.483 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -308.569442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.569442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.569442 (E_RNA) where: Base-Base interactions energy: -175.645 where: short stacking energy: -101.789 Base-Backbone interact. energy: -0.399 local terms energy: -132.525415 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -13.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -289.634593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.634593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.634593 (E_RNA) where: Base-Base interactions energy: -177.136 where: short stacking energy: -80.870 Base-Backbone interact. energy: -0.829 local terms energy: -112.398039 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -12.957 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: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -156.109061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.109061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.109061 (E_RNA) where: Base-Base interactions energy: -55.014 where: short stacking energy: -50.445 Base-Backbone interact. energy: 1.106 local terms energy: -103.144658 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: 4.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -153.633341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.633341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.633341 (E_RNA) where: Base-Base interactions energy: -56.533 where: short stacking energy: -39.942 Base-Backbone interact. energy: 0.604 local terms energy: -97.705230 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: 8.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -536.187648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.187648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.187648 (E_RNA) where: Base-Base interactions energy: -359.379 where: short stacking energy: -149.250 Base-Backbone interact. energy: -0.147 local terms energy: -176.661666 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -541.717350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.717350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.717350 (E_RNA) where: Base-Base interactions energy: -374.187 where: short stacking energy: -145.477 Base-Backbone interact. energy: -0.122 local terms energy: -167.408270 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -21.422 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: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -511.503606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.503606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.503606 (E_RNA) where: Base-Base interactions energy: -328.889 where: short stacking energy: -133.979 Base-Backbone interact. energy: -0.611 local terms energy: -182.003982 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -516.961735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.961735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.961735 (E_RNA) where: Base-Base interactions energy: -350.527 where: short stacking energy: -135.005 Base-Backbone interact. energy: 1.512 local terms energy: -167.946853 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -37.331 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -40.714 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: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -453.739121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.739121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.739121 (E_RNA) where: Base-Base interactions energy: -298.985 where: short stacking energy: -134.411 Base-Backbone interact. energy: -0.085 local terms energy: -154.669276 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -36.865 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: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -469.299109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.299109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.299109 (E_RNA) where: Base-Base interactions energy: -313.892 where: short stacking energy: -130.492 Base-Backbone interact. energy: -0.917 local terms energy: -154.542605 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -320.382731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.382731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.382731 (E_RNA) where: Base-Base interactions energy: -203.514 where: short stacking energy: -95.271 Base-Backbone interact. energy: 2.494 local terms energy: -119.362982 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -17.250 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: 89 Temperature: 1.250000 Total energy: -267.351344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.351344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.351344 (E_RNA) where: Base-Base interactions energy: -149.391 where: short stacking energy: -83.215 Base-Backbone interact. energy: -0.289 local terms energy: -117.671227 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -14.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -165.345678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.345678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.345678 (E_RNA) where: Base-Base interactions energy: -60.973 where: short stacking energy: -46.473 Base-Backbone interact. energy: -0.077 local terms energy: -104.295774 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -3.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -157.007903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.007903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.007903 (E_RNA) where: Base-Base interactions energy: -56.425 where: short stacking energy: -39.819 Base-Backbone interact. energy: -0.074 local terms energy: -101.755652 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -4.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -541.757740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.757740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.757740 (E_RNA) where: Base-Base interactions energy: -383.151 where: short stacking energy: -148.659 Base-Backbone interact. energy: -0.659 local terms energy: -157.947478 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -544.366050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.366050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.366050 (E_RNA) where: Base-Base interactions energy: -371.977 where: short stacking energy: -145.471 Base-Backbone interact. energy: -0.719 local terms energy: -171.669857 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -500.168894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.168894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.168894 (E_RNA) where: Base-Base interactions energy: -353.073 where: short stacking energy: -149.840 Base-Backbone interact. energy: -0.191 local terms energy: -146.954670 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -506.884738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.884738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.884738 (E_RNA) where: Base-Base interactions energy: -334.646 where: short stacking energy: -139.292 Base-Backbone interact. energy: -0.368 local terms energy: -171.870893 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -490.728275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.728275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.728275 (E_RNA) where: Base-Base interactions energy: -329.596 where: short stacking energy: -133.428 Base-Backbone interact. energy: -0.442 local terms energy: -162.245453 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -411.497982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.497982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.497982 (E_RNA) where: Base-Base interactions energy: -261.089 where: short stacking energy: -113.791 Base-Backbone interact. energy: -0.126 local terms energy: -150.282357 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -26.623 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: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -339.214870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.214870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.214870 (E_RNA) where: Base-Base interactions energy: -209.804 where: short stacking energy: -89.859 Base-Backbone interact. energy: -0.299 local terms energy: -129.112147 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -22.995 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: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -283.395448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.395448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.395448 (E_RNA) where: Base-Base interactions energy: -157.862 where: short stacking energy: -88.967 Base-Backbone interact. energy: 5.124 local terms energy: -130.657921 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -18.804 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: 90 Temperature: 1.300000 Total energy: -170.490781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.490781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.490781 (E_RNA) where: Base-Base interactions energy: -65.722 where: short stacking energy: -60.463 Base-Backbone interact. energy: 1.513 local terms energy: -106.282582 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -5.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -166.728835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.728835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.728835 (E_RNA) where: Base-Base interactions energy: -63.462 where: short stacking energy: -47.748 Base-Backbone interact. energy: -0.871 local terms energy: -102.395553 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -12.457 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -2.449 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: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -528.891002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.891002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.891002 (E_RNA) where: Base-Base interactions energy: -376.267 where: short stacking energy: -143.664 Base-Backbone interact. energy: 2.208 local terms energy: -154.831982 where: bonds (distance) C4'-P energy: -33.539 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -558.653584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.653584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.653584 (E_RNA) where: Base-Base interactions energy: -386.360 where: short stacking energy: -157.394 Base-Backbone interact. energy: -0.918 local terms energy: -171.376169 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -49.737 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: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -503.633126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.633126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.633126 (E_RNA) where: Base-Base interactions energy: -331.876 where: short stacking energy: -145.059 Base-Backbone interact. energy: -0.007 local terms energy: -171.750165 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -494.002601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.002601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.002601 (E_RNA) where: Base-Base interactions energy: -326.413 where: short stacking energy: -145.765 Base-Backbone interact. energy: -0.904 local terms energy: -166.684999 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -481.473711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.473711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.473711 (E_RNA) where: Base-Base interactions energy: -334.910 where: short stacking energy: -127.182 Base-Backbone interact. energy: 0.365 local terms energy: -146.928655 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -412.968855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.968855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.968855 (E_RNA) where: Base-Base interactions energy: -265.398 where: short stacking energy: -118.079 Base-Backbone interact. energy: -0.723 local terms energy: -146.847684 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -29.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -341.262167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.262167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.262167 (E_RNA) where: Base-Base interactions energy: -203.276 where: short stacking energy: -100.437 Base-Backbone interact. energy: 1.415 local terms energy: -139.401380 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -19.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -260.166514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.166514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.166514 (E_RNA) where: Base-Base interactions energy: -156.272 where: short stacking energy: -73.315 Base-Backbone interact. energy: -0.213 local terms energy: -103.692791 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -12.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -164.455119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.455119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.455119 (E_RNA) where: Base-Base interactions energy: -48.978 where: short stacking energy: -48.033 Base-Backbone interact. energy: -0.187 local terms energy: -115.290737 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -1.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -151.860624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.860624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.860624 (E_RNA) where: Base-Base interactions energy: -47.358 where: short stacking energy: -37.423 Base-Backbone interact. energy: -0.556 local terms energy: -104.312462 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -35.816 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -14.731 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: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -552.370517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.370517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.370517 (E_RNA) where: Base-Base interactions energy: -379.341 where: short stacking energy: -156.776 Base-Backbone interact. energy: -0.155 local terms energy: -172.875196 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -52.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -507.741516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.741516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.741516 (E_RNA) where: Base-Base interactions energy: -344.876 where: short stacking energy: -130.517 Base-Backbone interact. energy: -1.106 local terms energy: -161.759368 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -42.782 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: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -518.962291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.962291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.962291 (E_RNA) where: Base-Base interactions energy: -348.102 where: short stacking energy: -147.194 Base-Backbone interact. energy: -1.245 local terms energy: -169.615558 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -500.782548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.782548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.782548 (E_RNA) where: Base-Base interactions energy: -352.159 where: short stacking energy: -142.106 Base-Backbone interact. energy: -1.091 local terms energy: -147.532001 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -452.331809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.331809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.331809 (E_RNA) where: Base-Base interactions energy: -301.390 where: short stacking energy: -127.750 Base-Backbone interact. energy: -0.377 local terms energy: -150.565021 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -420.837615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.837615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.837615 (E_RNA) where: Base-Base interactions energy: -268.368 where: short stacking energy: -127.143 Base-Backbone interact. energy: -1.284 local terms energy: -151.185675 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -22.105 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: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -357.361280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.361280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.361280 (E_RNA) where: Base-Base interactions energy: -224.873 where: short stacking energy: -101.628 Base-Backbone interact. energy: -0.415 local terms energy: -132.073079 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -22.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -266.581399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.581399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.581399 (E_RNA) where: Base-Base interactions energy: -151.105 where: short stacking energy: -85.242 Base-Backbone interact. energy: -0.725 local terms energy: -114.751022 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -20.776 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: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -182.290965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.290965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.290965 (E_RNA) where: Base-Base interactions energy: -70.820 where: short stacking energy: -65.348 Base-Backbone interact. energy: -0.463 local terms energy: -112.435336 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -8.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -145.823032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.823032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.823032 (E_RNA) where: Base-Base interactions energy: -51.284 where: short stacking energy: -47.159 Base-Backbone interact. energy: 0.061 local terms energy: -94.599792 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -3.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -541.366642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.366642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.366642 (E_RNA) where: Base-Base interactions energy: -367.922 where: short stacking energy: -157.070 Base-Backbone interact. energy: -0.813 local terms energy: -172.631661 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -544.233325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.233325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.233325 (E_RNA) where: Base-Base interactions energy: -356.722 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.025 local terms energy: -187.485951 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -53.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -504.905882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.905882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.905882 (E_RNA) where: Base-Base interactions energy: -348.709 where: short stacking energy: -134.249 Base-Backbone interact. energy: -0.676 local terms energy: -155.520835 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -34.476 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: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -505.473436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.473436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.473436 (E_RNA) where: Base-Base interactions energy: -354.471 where: short stacking energy: -151.131 Base-Backbone interact. energy: -0.086 local terms energy: -150.915808 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -18.503 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: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -429.432195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.432195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.432195 (E_RNA) where: Base-Base interactions energy: -296.319 where: short stacking energy: -116.056 Base-Backbone interact. energy: 1.128 local terms energy: -134.240802 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -24.476 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: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -472.015299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.015299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.015299 (E_RNA) where: Base-Base interactions energy: -321.000 where: short stacking energy: -122.882 Base-Backbone interact. energy: -0.387 local terms energy: -150.628199 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -322.400828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.400828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.400828 (E_RNA) where: Base-Base interactions energy: -194.465 where: short stacking energy: -89.049 Base-Backbone interact. energy: 0.286 local terms energy: -128.222120 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -17.755 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: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -285.486817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.486817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.486817 (E_RNA) where: Base-Base interactions energy: -155.332 where: short stacking energy: -94.494 Base-Backbone interact. energy: -0.154 local terms energy: -130.001307 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -25.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -151.269985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.269985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.269985 (E_RNA) where: Base-Base interactions energy: -55.255 where: short stacking energy: -39.769 Base-Backbone interact. energy: 2.051 local terms energy: -99.985683 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: 7.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.920 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -147.083443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.083443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.083443 (E_RNA) where: Base-Base interactions energy: -44.202 where: short stacking energy: -18.455 Base-Backbone interact. energy: 0.402 local terms energy: -103.284135 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: 5.549 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: 94 Temperature: 0.900000 Total energy: -541.127849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.127849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.127849 (E_RNA) where: Base-Base interactions energy: -363.627 where: short stacking energy: -156.651 Base-Backbone interact. energy: -0.119 local terms energy: -177.381036 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -532.739893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.739893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.739893 (E_RNA) where: Base-Base interactions energy: -356.605 where: short stacking energy: -152.976 Base-Backbone interact. energy: -0.541 local terms energy: -175.593854 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -496.094897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.094897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.094897 (E_RNA) where: Base-Base interactions energy: -340.657 where: short stacking energy: -124.416 Base-Backbone interact. energy: -0.741 local terms energy: -154.697472 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -29.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -516.645315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.645315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.645315 (E_RNA) where: Base-Base interactions energy: -351.879 where: short stacking energy: -144.785 Base-Backbone interact. energy: -1.462 local terms energy: -163.303850 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -513.325826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.325826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.325826 (E_RNA) where: Base-Base interactions energy: -351.106 where: short stacking energy: -143.221 Base-Backbone interact. energy: -0.131 local terms energy: -162.088764 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -46.489 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: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -399.770089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.770089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.770089 (E_RNA) where: Base-Base interactions energy: -267.711 where: short stacking energy: -112.488 Base-Backbone interact. energy: -0.634 local terms energy: -131.425004 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -31.202 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: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -356.585482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.585482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.585482 (E_RNA) where: Base-Base interactions energy: -231.522 where: short stacking energy: -85.938 Base-Backbone interact. energy: -0.984 local terms energy: -124.079261 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -20.494 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: 94 Temperature: 1.250000 Total energy: -275.788930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.788930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.788930 (E_RNA) where: Base-Base interactions energy: -155.143 where: short stacking energy: -74.057 Base-Backbone interact. energy: -2.278 local terms energy: -118.368308 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -18.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -163.698440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.698440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.698440 (E_RNA) where: Base-Base interactions energy: -73.495 where: short stacking energy: -51.847 Base-Backbone interact. energy: -0.731 local terms energy: -89.472776 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -0.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -164.860989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.860989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.860989 (E_RNA) where: Base-Base interactions energy: -61.634 where: short stacking energy: -48.545 Base-Backbone interact. energy: -0.627 local terms energy: -102.600004 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: 7.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -517.056300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.056300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.056300 (E_RNA) where: Base-Base interactions energy: -354.421 where: short stacking energy: -146.346 Base-Backbone interact. energy: 0.167 local terms energy: -162.801379 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -41.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -531.945023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.945023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.945023 (E_RNA) where: Base-Base interactions energy: -361.583 where: short stacking energy: -149.260 Base-Backbone interact. energy: -1.529 local terms energy: -168.832877 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -43.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -509.551102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.551102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.551102 (E_RNA) where: Base-Base interactions energy: -342.715 where: short stacking energy: -143.695 Base-Backbone interact. energy: -1.342 local terms energy: -165.494415 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -38.914 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -521.494718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.494718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.494718 (E_RNA) where: Base-Base interactions energy: -349.592 where: short stacking energy: -151.528 Base-Backbone interact. energy: -0.713 local terms energy: -171.190122 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -48.457 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: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -499.660421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.660421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.660421 (E_RNA) where: Base-Base interactions energy: -348.917 where: short stacking energy: -140.043 Base-Backbone interact. energy: 3.901 local terms energy: -154.645292 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -18.543 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: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -395.934475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.934475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.934475 (E_RNA) where: Base-Base interactions energy: -258.543 where: short stacking energy: -116.905 Base-Backbone interact. energy: -0.412 local terms energy: -136.979823 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -13.849 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: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -370.205558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.205558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.205558 (E_RNA) where: Base-Base interactions energy: -234.050 where: short stacking energy: -113.682 Base-Backbone interact. energy: -0.657 local terms energy: -135.498622 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -22.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -293.707476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.707476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.707476 (E_RNA) where: Base-Base interactions energy: -185.001 where: short stacking energy: -81.913 Base-Backbone interact. energy: -0.049 local terms energy: -108.657881 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -9.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -174.321326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.321326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.321326 (E_RNA) where: Base-Base interactions energy: -63.987 where: short stacking energy: -42.777 Base-Backbone interact. energy: -0.461 local terms energy: -109.890547 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: 0.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -149.132874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.132874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.132874 (E_RNA) where: Base-Base interactions energy: -56.883 where: short stacking energy: -45.428 Base-Backbone interact. energy: -0.704 local terms energy: -93.223623 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -12.441 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: 1.678 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -545.918694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.918694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.918694 (E_RNA) where: Base-Base interactions energy: -366.846 where: short stacking energy: -139.323 Base-Backbone interact. energy: -2.997 local terms energy: -176.075018 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -531.488506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.488506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.488506 (E_RNA) where: Base-Base interactions energy: -349.775 where: short stacking energy: -145.895 Base-Backbone interact. energy: -0.931 local terms energy: -181.303158 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -543.033873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.033873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.033873 (E_RNA) where: Base-Base interactions energy: -371.382 where: short stacking energy: -156.934 Base-Backbone interact. energy: -0.229 local terms energy: -171.423362 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -479.872483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.872483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.872483 (E_RNA) where: Base-Base interactions energy: -323.005 where: short stacking energy: -122.129 Base-Backbone interact. energy: -1.701 local terms energy: -156.279322 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -413.861583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.861583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.861583 (E_RNA) where: Base-Base interactions energy: -281.927 where: short stacking energy: -128.882 Base-Backbone interact. energy: -0.268 local terms energy: -131.666060 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -27.475 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: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -471.468752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.468752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.468752 (E_RNA) where: Base-Base interactions energy: -322.808 where: short stacking energy: -117.230 Base-Backbone interact. energy: 1.008 local terms energy: -149.667956 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -403.125164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.125164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.125164 (E_RNA) where: Base-Base interactions energy: -255.752 where: short stacking energy: -101.157 Base-Backbone interact. energy: 1.616 local terms energy: -148.988845 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -23.621 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: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -288.125607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.125607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.125607 (E_RNA) where: Base-Base interactions energy: -175.187 where: short stacking energy: -76.756 Base-Backbone interact. energy: -0.758 local terms energy: -112.181083 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -13.769 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: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -149.519825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.519825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.519825 (E_RNA) where: Base-Base interactions energy: -46.367 where: short stacking energy: -41.395 Base-Backbone interact. energy: -0.614 local terms energy: -102.539023 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: 7.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -152.164166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.164166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.164166 (E_RNA) where: Base-Base interactions energy: -58.195 where: short stacking energy: -35.415 Base-Backbone interact. energy: -0.332 local terms energy: -93.636784 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: 3.086 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: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -538.807602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.807602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.807602 (E_RNA) where: Base-Base interactions energy: -367.180 where: short stacking energy: -146.748 Base-Backbone interact. energy: -1.146 local terms energy: -170.481295 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -40.625 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: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -539.703420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.703420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.703420 (E_RNA) where: Base-Base interactions energy: -360.156 where: short stacking energy: -152.873 Base-Backbone interact. energy: -0.052 local terms energy: -180.506464 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -513.368293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.368293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.368293 (E_RNA) where: Base-Base interactions energy: -347.617 where: short stacking energy: -160.776 Base-Backbone interact. energy: -0.174 local terms energy: -165.577221 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -477.986258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.986258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.986258 (E_RNA) where: Base-Base interactions energy: -320.503 where: short stacking energy: -126.578 Base-Backbone interact. energy: 0.012 local terms energy: -157.495342 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -433.850391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.850391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.850391 (E_RNA) where: Base-Base interactions energy: -274.891 where: short stacking energy: -123.393 Base-Backbone interact. energy: 1.133 local terms energy: -161.622272 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -31.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -440.198951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.198951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.198951 (E_RNA) where: Base-Base interactions energy: -294.060 where: short stacking energy: -121.968 Base-Backbone interact. energy: 2.235 local terms energy: -148.373418 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -20.674 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: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -402.578460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.578460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.578460 (E_RNA) where: Base-Base interactions energy: -258.638 where: short stacking energy: -116.019 Base-Backbone interact. energy: 0.475 local terms energy: -144.415578 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -19.696 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: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -181.113375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.113375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.113375 (E_RNA) where: Base-Base interactions energy: -90.253 where: short stacking energy: -55.328 Base-Backbone interact. energy: -0.600 local terms energy: -90.260155 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: 4.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -218.216554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.216554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.216554 (E_RNA) where: Base-Base interactions energy: -113.274 where: short stacking energy: -52.159 Base-Backbone interact. energy: -0.455 local terms energy: -104.486870 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -9.167 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: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -147.051418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.051418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.051418 (E_RNA) where: Base-Base interactions energy: -54.908 where: short stacking energy: -41.508 Base-Backbone interact. energy: -1.092 local terms energy: -91.051308 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: 4.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -567.097856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.097856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.097856 (E_RNA) where: Base-Base interactions energy: -383.979 where: short stacking energy: -158.711 Base-Backbone interact. energy: -0.991 local terms energy: -182.127485 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -43.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -537.368685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.368685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.368685 (E_RNA) where: Base-Base interactions energy: -365.967 where: short stacking energy: -148.446 Base-Backbone interact. energy: -0.437 local terms energy: -170.965455 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -45.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -511.726327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.726327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.726327 (E_RNA) where: Base-Base interactions energy: -334.273 where: short stacking energy: -148.591 Base-Backbone interact. energy: 1.983 local terms energy: -180.251513 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -491.884460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.884460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.884460 (E_RNA) where: Base-Base interactions energy: -328.692 where: short stacking energy: -122.774 Base-Backbone interact. energy: 0.280 local terms energy: -163.824203 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -441.770277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.770277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.770277 (E_RNA) where: Base-Base interactions energy: -293.737 where: short stacking energy: -122.071 Base-Backbone interact. energy: -0.455 local terms energy: -147.578036 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -19.882 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: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -413.995969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.995969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.995969 (E_RNA) where: Base-Base interactions energy: -266.938 where: short stacking energy: -113.428 Base-Backbone interact. energy: -1.560 local terms energy: -145.498145 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -32.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -372.065584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.065584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.065584 (E_RNA) where: Base-Base interactions energy: -226.846 where: short stacking energy: -103.988 Base-Backbone interact. energy: -0.203 local terms energy: -145.016242 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -37.174 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -23.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -195.814510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.814510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.814510 (E_RNA) where: Base-Base interactions energy: -86.294 where: short stacking energy: -52.915 Base-Backbone interact. energy: -1.720 local terms energy: -107.800160 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -10.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -208.478753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.478753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.478753 (E_RNA) where: Base-Base interactions energy: -110.229 where: short stacking energy: -56.290 Base-Backbone interact. energy: -0.140 local terms energy: -98.109609 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -4.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -152.393858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.393858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.393858 (E_RNA) where: Base-Base interactions energy: -55.573 where: short stacking energy: -53.317 Base-Backbone interact. energy: 2.344 local terms energy: -99.164864 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -16.244 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: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -563.836498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.836498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.836498 (E_RNA) where: Base-Base interactions energy: -385.243 where: short stacking energy: -152.209 Base-Backbone interact. energy: -0.689 local terms energy: -177.903741 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -531.525559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.525559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.525559 (E_RNA) where: Base-Base interactions energy: -367.363 where: short stacking energy: -147.329 Base-Backbone interact. energy: -0.490 local terms energy: -163.672831 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -44.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -484.061790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.061790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.061790 (E_RNA) where: Base-Base interactions energy: -321.650 where: short stacking energy: -146.117 Base-Backbone interact. energy: 0.580 local terms energy: -163.034296 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -42.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -488.194384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.194384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.194384 (E_RNA) where: Base-Base interactions energy: -344.300 where: short stacking energy: -132.584 Base-Backbone interact. energy: -0.426 local terms energy: -143.468005 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -445.699819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.699819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.699819 (E_RNA) where: Base-Base interactions energy: -298.702 where: short stacking energy: -130.403 Base-Backbone interact. energy: -1.052 local terms energy: -145.945347 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -21.760 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: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -399.692798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.692798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.692798 (E_RNA) where: Base-Base interactions energy: -254.255 where: short stacking energy: -120.351 Base-Backbone interact. energy: 3.040 local terms energy: -148.478194 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -19.480 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: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -363.759217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.759217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.759217 (E_RNA) where: Base-Base interactions energy: -243.186 where: short stacking energy: -102.586 Base-Backbone interact. energy: -0.864 local terms energy: -119.709087 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -26.998 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: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -233.844507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.844507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.844507 (E_RNA) where: Base-Base interactions energy: -131.838 where: short stacking energy: -81.152 Base-Backbone interact. energy: 0.313 local terms energy: -102.319143 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -9.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -170.098739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.098739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.098739 (E_RNA) where: Base-Base interactions energy: -76.269 where: short stacking energy: -52.598 Base-Backbone interact. energy: -1.339 local terms energy: -93.323827 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: 1.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -156.413250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.413250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.413250 (E_RNA) where: Base-Base interactions energy: -59.976 where: short stacking energy: -55.216 Base-Backbone interact. energy: -0.035 local terms energy: -96.402475 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: -4.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -553.442916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.442916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.442916 (E_RNA) where: Base-Base interactions energy: -372.767 where: short stacking energy: -153.030 Base-Backbone interact. energy: 0.120 local terms energy: -180.795938 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -552.240446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.240446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.240446 (E_RNA) where: Base-Base interactions energy: -381.459 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.071 local terms energy: -170.710267 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -499.500916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.500916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.500916 (E_RNA) where: Base-Base interactions energy: -328.324 where: short stacking energy: -145.259 Base-Backbone interact. energy: -0.432 local terms energy: -173.651402 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -21.779 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: 2.906 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -471.223854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.223854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.223854 (E_RNA) where: Base-Base interactions energy: -321.172 where: short stacking energy: -129.423 Base-Backbone interact. energy: -0.083 local terms energy: -149.968840 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -448.482605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.482605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.482605 (E_RNA) where: Base-Base interactions energy: -300.748 where: short stacking energy: -133.394 Base-Backbone interact. energy: -0.099 local terms energy: -147.635348 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -386.568635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.568635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.568635 (E_RNA) where: Base-Base interactions energy: -258.993 where: short stacking energy: -109.723 Base-Backbone interact. energy: 0.460 local terms energy: -128.035346 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -23.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -371.922110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.922110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.922110 (E_RNA) where: Base-Base interactions energy: -239.462 where: short stacking energy: -110.599 Base-Backbone interact. energy: 0.257 local terms energy: -132.716836 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -25.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -222.719177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.719177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.719177 (E_RNA) where: Base-Base interactions energy: -107.178 where: short stacking energy: -66.358 Base-Backbone interact. energy: 0.185 local terms energy: -115.725659 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -10.111 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: 100 Temperature: 1.300000 Total energy: -183.917603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.917603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.917603 (E_RNA) where: Base-Base interactions energy: -65.882 where: short stacking energy: -40.701 Base-Backbone interact. energy: -0.004 local terms energy: -118.031123 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -11.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -177.085936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.085936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.085936 (E_RNA) where: Base-Base interactions energy: -81.963 where: short stacking energy: -57.786 Base-Backbone interact. energy: 1.762 local terms energy: -97.234741 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -16.571 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: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -558.938976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.938976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.938976 (E_RNA) where: Base-Base interactions energy: -373.449 where: short stacking energy: -164.777 Base-Backbone interact. energy: -0.202 local terms energy: -185.287441 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -38.044 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -50.731 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: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -523.064565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.064565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.064565 (E_RNA) where: Base-Base interactions energy: -354.679 where: short stacking energy: -149.128 Base-Backbone interact. energy: -0.418 local terms energy: -167.967473 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -42.242 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: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -505.280740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.280740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.280740 (E_RNA) where: Base-Base interactions energy: -328.612 where: short stacking energy: -139.389 Base-Backbone interact. energy: -1.452 local terms energy: -175.216318 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -42.356 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: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -477.589946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.589946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.589946 (E_RNA) where: Base-Base interactions energy: -330.382 where: short stacking energy: -126.683 Base-Backbone interact. energy: -0.462 local terms energy: -146.746365 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -37.313 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: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -436.830283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.830283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.830283 (E_RNA) where: Base-Base interactions energy: -290.848 where: short stacking energy: -136.931 Base-Backbone interact. energy: -0.466 local terms energy: -145.516476 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -30.060 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: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -395.343179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.343179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.343179 (E_RNA) where: Base-Base interactions energy: -251.333 where: short stacking energy: -102.217 Base-Backbone interact. energy: 3.148 local terms energy: -147.158256 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -37.524 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -25.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -403.105925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.105925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.105925 (E_RNA) where: Base-Base interactions energy: -261.141 where: short stacking energy: -115.348 Base-Backbone interact. energy: 0.675 local terms energy: -142.639446 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -28.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -221.820835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.820835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.820835 (E_RNA) where: Base-Base interactions energy: -116.843 where: short stacking energy: -69.970 Base-Backbone interact. energy: -0.139 local terms energy: -104.838850 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -11.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -164.450024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.450024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.450024 (E_RNA) where: Base-Base interactions energy: -59.600 where: short stacking energy: -39.768 Base-Backbone interact. energy: -0.441 local terms energy: -104.477179 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -3.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -150.728855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.728855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.728855 (E_RNA) where: Base-Base interactions energy: -49.707 where: short stacking energy: -36.498 Base-Backbone interact. energy: 1.967 local terms energy: -104.439415 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -4.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -558.114709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.114709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.114709 (E_RNA) where: Base-Base interactions energy: -385.237 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.046 local terms energy: -172.832173 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -53.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -521.115482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.115482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.115482 (E_RNA) where: Base-Base interactions energy: -350.582 where: short stacking energy: -138.079 Base-Backbone interact. energy: -0.966 local terms energy: -169.567194 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -44.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -504.890706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.890706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.890706 (E_RNA) where: Base-Base interactions energy: -344.624 where: short stacking energy: -145.142 Base-Backbone interact. energy: 0.906 local terms energy: -162.681567 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -44.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -486.963139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.963139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.963139 (E_RNA) where: Base-Base interactions energy: -326.478 where: short stacking energy: -119.919 Base-Backbone interact. energy: -0.426 local terms energy: -161.265480 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -37.195 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -426.199720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.199720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.199720 (E_RNA) where: Base-Base interactions energy: -279.909 where: short stacking energy: -131.232 Base-Backbone interact. energy: -0.165 local terms energy: -146.125136 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -427.182314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.182314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.182314 (E_RNA) where: Base-Base interactions energy: -274.131 where: short stacking energy: -128.220 Base-Backbone interact. energy: -0.113 local terms energy: -152.938461 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -33.207 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: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -368.163266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.163266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.163266 (E_RNA) where: Base-Base interactions energy: -243.529 where: short stacking energy: -102.887 Base-Backbone interact. energy: -0.601 local terms energy: -124.033234 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -17.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -207.615702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.615702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.615702 (E_RNA) where: Base-Base interactions energy: -93.778 where: short stacking energy: -56.932 Base-Backbone interact. energy: 0.104 local terms energy: -114.298111 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -3.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -177.257934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.257934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.257934 (E_RNA) where: Base-Base interactions energy: -76.164 where: short stacking energy: -42.672 Base-Backbone interact. energy: -0.238 local terms energy: -100.856084 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -1.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -157.904021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.904021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.904021 (E_RNA) where: Base-Base interactions energy: -66.177 where: short stacking energy: -45.389 Base-Backbone interact. energy: 0.373 local terms energy: -94.074341 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -2.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.975 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -540.880932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.880932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.880932 (E_RNA) where: Base-Base interactions energy: -379.189 where: short stacking energy: -156.891 Base-Backbone interact. energy: -0.622 local terms energy: -161.070042 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -44.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -519.900513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.900513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.900513 (E_RNA) where: Base-Base interactions energy: -352.574 where: short stacking energy: -152.514 Base-Backbone interact. energy: -1.337 local terms energy: -165.988667 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -508.163769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.163769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.163769 (E_RNA) where: Base-Base interactions energy: -333.104 where: short stacking energy: -148.858 Base-Backbone interact. energy: -0.201 local terms energy: -174.858761 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -21.412 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: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -475.401842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.401842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.401842 (E_RNA) where: Base-Base interactions energy: -321.568 where: short stacking energy: -124.232 Base-Backbone interact. energy: -0.203 local terms energy: -153.631045 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -409.714269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.714269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.714269 (E_RNA) where: Base-Base interactions energy: -266.368 where: short stacking energy: -125.609 Base-Backbone interact. energy: -0.037 local terms energy: -143.310104 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -424.572792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.572792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.572792 (E_RNA) where: Base-Base interactions energy: -275.802 where: short stacking energy: -133.218 Base-Backbone interact. energy: -0.355 local terms energy: -148.415677 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -37.739 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -27.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -317.152957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.152957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.152957 (E_RNA) where: Base-Base interactions energy: -184.706 where: short stacking energy: -94.692 Base-Backbone interact. energy: -0.314 local terms energy: -132.483773 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -27.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -181.913902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.913902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.913902 (E_RNA) where: Base-Base interactions energy: -87.732 where: short stacking energy: -41.220 Base-Backbone interact. energy: 0.688 local terms energy: -95.149060 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: 5.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -207.138030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.138030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.138030 (E_RNA) where: Base-Base interactions energy: -102.043 where: short stacking energy: -68.523 Base-Backbone interact. energy: 0.655 local terms energy: -105.749981 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -3.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -165.005590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.005590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.005590 (E_RNA) where: Base-Base interactions energy: -54.609 where: short stacking energy: -43.035 Base-Backbone interact. energy: 0.443 local terms energy: -111.803063 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -9.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -520.093160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.093160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.093160 (E_RNA) where: Base-Base interactions energy: -357.003 where: short stacking energy: -157.914 Base-Backbone interact. energy: -0.156 local terms energy: -162.934588 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -40.676 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: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -537.378638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.378638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.378638 (E_RNA) where: Base-Base interactions energy: -359.965 where: short stacking energy: -156.831 Base-Backbone interact. energy: -0.234 local terms energy: -177.179423 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -510.077199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.077199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.077199 (E_RNA) where: Base-Base interactions energy: -352.043 where: short stacking energy: -146.577 Base-Backbone interact. energy: -0.440 local terms energy: -158.392229 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -17.839 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: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -471.905477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.905477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.905477 (E_RNA) where: Base-Base interactions energy: -311.452 where: short stacking energy: -137.179 Base-Backbone interact. energy: 1.313 local terms energy: -161.766437 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -443.988781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.988781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.988781 (E_RNA) where: Base-Base interactions energy: -300.480 where: short stacking energy: -134.665 Base-Backbone interact. energy: -0.931 local terms energy: -142.577847 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -388.698409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.698409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.698409 (E_RNA) where: Base-Base interactions energy: -247.138 where: short stacking energy: -107.226 Base-Backbone interact. energy: -1.966 local terms energy: -139.594287 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -30.565 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: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -312.747588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.747588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.747588 (E_RNA) where: Base-Base interactions energy: -188.794 where: short stacking energy: -90.255 Base-Backbone interact. energy: 0.726 local terms energy: -124.679538 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -10.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -201.559959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.559959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.559959 (E_RNA) where: Base-Base interactions energy: -89.950 where: short stacking energy: -49.819 Base-Backbone interact. energy: -1.113 local terms energy: -110.497188 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -3.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -169.168752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.168752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.168752 (E_RNA) where: Base-Base interactions energy: -49.678 where: short stacking energy: -39.535 Base-Backbone interact. energy: 0.349 local terms energy: -119.840235 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -5.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -157.447889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.447889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.447889 (E_RNA) where: Base-Base interactions energy: -59.544 where: short stacking energy: -35.888 Base-Backbone interact. energy: -0.870 local terms energy: -99.887030 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -0.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.854 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -534.716430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.716430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.716430 (E_RNA) where: Base-Base interactions energy: -353.826 where: short stacking energy: -153.266 Base-Backbone interact. energy: -0.142 local terms energy: -180.748530 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -45.902 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: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -529.171386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.171386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.171386 (E_RNA) where: Base-Base interactions energy: -350.978 where: short stacking energy: -152.293 Base-Backbone interact. energy: -0.670 local terms energy: -179.698949 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -520.264465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.264465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.264465 (E_RNA) where: Base-Base interactions energy: -351.277 where: short stacking energy: -147.250 Base-Backbone interact. energy: -1.097 local terms energy: -167.889949 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -459.648007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.648007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.648007 (E_RNA) where: Base-Base interactions energy: -313.592 where: short stacking energy: -134.495 Base-Backbone interact. energy: -0.185 local terms energy: -145.870860 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -34.460 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: 105 Temperature: 1.100000 Total energy: -442.292185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.292185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.292185 (E_RNA) where: Base-Base interactions energy: -287.790 where: short stacking energy: -130.857 Base-Backbone interact. energy: -0.243 local terms energy: -154.259243 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -36.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -407.257196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.257196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.257196 (E_RNA) where: Base-Base interactions energy: -276.148 where: short stacking energy: -111.097 Base-Backbone interact. energy: -0.137 local terms energy: -131.251806 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -24.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -307.127751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.127751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.127751 (E_RNA) where: Base-Base interactions energy: -180.266 where: short stacking energy: -99.228 Base-Backbone interact. energy: -0.162 local terms energy: -127.944318 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -21.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -173.943055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.943055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.943055 (E_RNA) where: Base-Base interactions energy: -66.063 where: short stacking energy: -54.594 Base-Backbone interact. energy: 0.302 local terms energy: -108.182478 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -5.875 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: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -163.690502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.690502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.690502 (E_RNA) where: Base-Base interactions energy: -65.361 where: short stacking energy: -59.447 Base-Backbone interact. energy: 2.650 local terms energy: -100.979171 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: 0.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -158.256695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.256695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.256695 (E_RNA) where: Base-Base interactions energy: -55.664 where: short stacking energy: -46.227 Base-Backbone interact. energy: -0.314 local terms energy: -102.415199 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -8.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -537.888774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.888774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.888774 (E_RNA) where: Base-Base interactions energy: -375.506 where: short stacking energy: -159.886 Base-Backbone interact. energy: -1.090 local terms energy: -161.292753 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -43.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -532.733508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.733508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.733508 (E_RNA) where: Base-Base interactions energy: -361.988 where: short stacking energy: -158.475 Base-Backbone interact. energy: -0.706 local terms energy: -171.142751 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -525.792221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.792221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.792221 (E_RNA) where: Base-Base interactions energy: -360.584 where: short stacking energy: -152.617 Base-Backbone interact. energy: -0.111 local terms energy: -165.097156 where: bonds (distance) C4'-P energy: -32.314 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -49.598 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: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -459.720547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.720547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.720547 (E_RNA) where: Base-Base interactions energy: -298.119 where: short stacking energy: -125.739 Base-Backbone interact. energy: 0.293 local terms energy: -161.894372 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -421.631926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.631926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.631926 (E_RNA) where: Base-Base interactions energy: -266.554 where: short stacking energy: -111.330 Base-Backbone interact. energy: -0.276 local terms energy: -155.173499 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -34.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -417.868512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.868512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.868512 (E_RNA) where: Base-Base interactions energy: -268.741 where: short stacking energy: -129.956 Base-Backbone interact. energy: 1.382 local terms energy: -150.509588 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -33.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -313.260822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.260822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.260822 (E_RNA) where: Base-Base interactions energy: -178.306 where: short stacking energy: -97.790 Base-Backbone interact. energy: -0.425 local terms energy: -134.530134 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -24.224 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: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -164.480567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.480567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.480567 (E_RNA) where: Base-Base interactions energy: -73.972 where: short stacking energy: -46.345 Base-Backbone interact. energy: -0.667 local terms energy: -92.149194 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -12.409 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: 2.308 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -160.004871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.004871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.004871 (E_RNA) where: Base-Base interactions energy: -49.365 where: short stacking energy: -40.975 Base-Backbone interact. energy: -0.301 local terms energy: -110.338460 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: 6.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -139.660026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.660026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.660026 (E_RNA) where: Base-Base interactions energy: -43.435 where: short stacking energy: -29.422 Base-Backbone interact. energy: 0.251 local terms energy: -96.476041 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: 4.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -550.417869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.417869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.417869 (E_RNA) where: Base-Base interactions energy: -379.930 where: short stacking energy: -150.172 Base-Backbone interact. energy: -0.206 local terms energy: -170.282018 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -529.459613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.459613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.459613 (E_RNA) where: Base-Base interactions energy: -356.932 where: short stacking energy: -148.224 Base-Backbone interact. energy: -0.354 local terms energy: -172.982243 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -523.241884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.241884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.241884 (E_RNA) where: Base-Base interactions energy: -352.206 where: short stacking energy: -143.249 Base-Backbone interact. energy: -0.159 local terms energy: -170.877057 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -44.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -475.607847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.607847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.607847 (E_RNA) where: Base-Base interactions energy: -312.904 where: short stacking energy: -139.972 Base-Backbone interact. energy: -0.034 local terms energy: -162.670097 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -34.934 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -441.273560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.273560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.273560 (E_RNA) where: Base-Base interactions energy: -284.499 where: short stacking energy: -118.003 Base-Backbone interact. energy: 2.316 local terms energy: -159.090582 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -23.127 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: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -376.848639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.848639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.848639 (E_RNA) where: Base-Base interactions energy: -228.408 where: short stacking energy: -107.866 Base-Backbone interact. energy: -1.132 local terms energy: -147.308739 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -30.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -329.621946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.621946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.621946 (E_RNA) where: Base-Base interactions energy: -208.416 where: short stacking energy: -103.084 Base-Backbone interact. energy: -1.200 local terms energy: -120.006469 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -22.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -170.654238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.654238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.654238 (E_RNA) where: Base-Base interactions energy: -73.093 where: short stacking energy: -60.112 Base-Backbone interact. energy: 0.946 local terms energy: -99.580457 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -12.812 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: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -169.808346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.808346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.808346 (E_RNA) where: Base-Base interactions energy: -78.848 where: short stacking energy: -40.204 Base-Backbone interact. energy: -0.529 local terms energy: -90.485901 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: 1.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -140.733230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.733230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.733230 (E_RNA) where: Base-Base interactions energy: -43.425 where: short stacking energy: -36.487 Base-Backbone interact. energy: -1.039 local terms energy: -96.269125 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: 5.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -548.124234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.124234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.124234 (E_RNA) where: Base-Base interactions energy: -375.472 where: short stacking energy: -149.082 Base-Backbone interact. energy: 0.344 local terms energy: -172.995570 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -16.354 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: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -536.348168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.348168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.348168 (E_RNA) where: Base-Base interactions energy: -359.545 where: short stacking energy: -146.865 Base-Backbone interact. energy: -0.846 local terms energy: -176.007932 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -473.895759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.895759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.895759 (E_RNA) where: Base-Base interactions energy: -327.881 where: short stacking energy: -142.787 Base-Backbone interact. energy: -0.268 local terms energy: -145.746260 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -519.465715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.465715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.465715 (E_RNA) where: Base-Base interactions energy: -351.684 where: short stacking energy: -156.263 Base-Backbone interact. energy: 2.078 local terms energy: -169.859466 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -429.604628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.604628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.604628 (E_RNA) where: Base-Base interactions energy: -275.685 where: short stacking energy: -114.158 Base-Backbone interact. energy: -0.888 local terms energy: -153.031924 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -27.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -403.091080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.091080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.091080 (E_RNA) where: Base-Base interactions energy: -248.337 where: short stacking energy: -115.409 Base-Backbone interact. energy: -0.021 local terms energy: -157.504091 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -23.615 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: 2.771 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -299.404535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.404535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.404535 (E_RNA) where: Base-Base interactions energy: -169.239 where: short stacking energy: -76.975 Base-Backbone interact. energy: -0.656 local terms energy: -129.508731 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -11.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -167.970045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.970045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.970045 (E_RNA) where: Base-Base interactions energy: -62.344 where: short stacking energy: -42.933 Base-Backbone interact. energy: -0.140 local terms energy: -105.818795 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: 3.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -171.958008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.958008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.958008 (E_RNA) where: Base-Base interactions energy: -70.106 where: short stacking energy: -38.703 Base-Backbone interact. energy: -0.861 local terms energy: -100.991752 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: 8.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -154.959603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.959603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.959603 (E_RNA) where: Base-Base interactions energy: -58.032 where: short stacking energy: -47.031 Base-Backbone interact. energy: -0.343 local terms energy: -96.584436 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: 4.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -546.604083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.604083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.604083 (E_RNA) where: Base-Base interactions energy: -375.588 where: short stacking energy: -140.677 Base-Backbone interact. energy: -2.459 local terms energy: -168.556294 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -540.029645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.029645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.029645 (E_RNA) where: Base-Base interactions energy: -375.549 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.263 local terms energy: -164.217464 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -42.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -475.983057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.983057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.983057 (E_RNA) where: Base-Base interactions energy: -321.945 where: short stacking energy: -116.461 Base-Backbone interact. energy: -1.483 local terms energy: -152.555042 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -36.268 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -17.299 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: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -510.846405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.846405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.846405 (E_RNA) where: Base-Base interactions energy: -341.634 where: short stacking energy: -134.435 Base-Backbone interact. energy: -0.024 local terms energy: -169.188156 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -463.395458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.395458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.395458 (E_RNA) where: Base-Base interactions energy: -311.064 where: short stacking energy: -141.455 Base-Backbone interact. energy: -0.765 local terms energy: -151.566263 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -34.956 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: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -403.297172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.297172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.297172 (E_RNA) where: Base-Base interactions energy: -250.172 where: short stacking energy: -114.067 Base-Backbone interact. energy: 2.893 local terms energy: -161.661628 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.643 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -321.942879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.942879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.942879 (E_RNA) where: Base-Base interactions energy: -183.965 where: short stacking energy: -79.891 Base-Backbone interact. energy: -0.572 local terms energy: -137.405847 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -19.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -189.637063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.637063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.637063 (E_RNA) where: Base-Base interactions energy: -79.127 where: short stacking energy: -48.217 Base-Backbone interact. energy: -1.358 local terms energy: -109.151873 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: 3.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -159.041826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.041826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.041826 (E_RNA) where: Base-Base interactions energy: -52.571 where: short stacking energy: -52.279 Base-Backbone interact. energy: 1.435 local terms energy: -108.646681 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -16.689 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: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -143.637657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.637657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.637657 (E_RNA) where: Base-Base interactions energy: -54.824 where: short stacking energy: -44.094 Base-Backbone interact. energy: -0.145 local terms energy: -88.668366 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: 12.110 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: 110 Temperature: 0.900000 Total energy: -557.390880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.390880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.390880 (E_RNA) where: Base-Base interactions energy: -376.080 where: short stacking energy: -161.580 Base-Backbone interact. energy: -0.668 local terms energy: -180.871280 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -545.760292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.760292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.760292 (E_RNA) where: Base-Base interactions energy: -365.647 where: short stacking energy: -149.025 Base-Backbone interact. energy: -0.402 local terms energy: -179.711318 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -52.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -519.663853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.663853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.663853 (E_RNA) where: Base-Base interactions energy: -336.666 where: short stacking energy: -137.028 Base-Backbone interact. energy: -0.092 local terms energy: -182.905702 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -38.020 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -43.354 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: 110 Temperature: 1.050000 Total energy: -455.011491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.011491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.011491 (E_RNA) where: Base-Base interactions energy: -296.436 where: short stacking energy: -132.168 Base-Backbone interact. energy: 1.901 local terms energy: -160.476739 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -419.990643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.990643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.990643 (E_RNA) where: Base-Base interactions energy: -273.344 where: short stacking energy: -127.934 Base-Backbone interact. energy: -0.229 local terms energy: -146.859316 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -39.444 flat angles P-C4'-P energy: -25.443 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: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -427.336874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.336874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.336874 (E_RNA) where: Base-Base interactions energy: -294.125 where: short stacking energy: -124.279 Base-Backbone interact. energy: -1.234 local terms energy: -131.977519 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -28.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -318.233367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.233367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.233367 (E_RNA) where: Base-Base interactions energy: -194.244 where: short stacking energy: -99.775 Base-Backbone interact. energy: -0.674 local terms energy: -124.192440 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -18.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -181.583504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.583504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.583504 (E_RNA) where: Base-Base interactions energy: -66.246 where: short stacking energy: -56.928 Base-Backbone interact. energy: -0.258 local terms energy: -115.079802 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -7.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -164.421461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.421461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.421461 (E_RNA) where: Base-Base interactions energy: -63.532 where: short stacking energy: -50.072 Base-Backbone interact. energy: -0.423 local terms energy: -100.466638 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -15.201 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: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -158.400790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.400790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.400790 (E_RNA) where: Base-Base interactions energy: -63.885 where: short stacking energy: -46.099 Base-Backbone interact. energy: 2.318 local terms energy: -96.833920 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: 6.663 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: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -563.523083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.523083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.523083 (E_RNA) where: Base-Base interactions energy: -382.057 where: short stacking energy: -158.424 Base-Backbone interact. energy: -0.217 local terms energy: -181.248619 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -544.869557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.869557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.869557 (E_RNA) where: Base-Base interactions energy: -365.049 where: short stacking energy: -165.313 Base-Backbone interact. energy: -1.203 local terms energy: -178.617648 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -53.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -521.591116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.591116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.591116 (E_RNA) where: Base-Base interactions energy: -350.897 where: short stacking energy: -164.675 Base-Backbone interact. energy: -1.001 local terms energy: -169.692850 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -26.815 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: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -442.246416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.246416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.246416 (E_RNA) where: Base-Base interactions energy: -296.068 where: short stacking energy: -132.258 Base-Backbone interact. energy: -0.798 local terms energy: -145.380965 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -403.045871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.045871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.045871 (E_RNA) where: Base-Base interactions energy: -266.826 where: short stacking energy: -112.225 Base-Backbone interact. energy: -0.557 local terms energy: -135.663504 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -32.943 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: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -427.494138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.494138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.494138 (E_RNA) where: Base-Base interactions energy: -288.158 where: short stacking energy: -126.943 Base-Backbone interact. energy: -0.150 local terms energy: -139.186426 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -31.297 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: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -299.368701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.368701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.368701 (E_RNA) where: Base-Base interactions energy: -177.293 where: short stacking energy: -94.124 Base-Backbone interact. energy: -0.503 local terms energy: -121.572737 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -11.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -200.034066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.034066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.034066 (E_RNA) where: Base-Base interactions energy: -95.633 where: short stacking energy: -61.189 Base-Backbone interact. energy: 1.079 local terms energy: -106.131732 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: 1.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -166.493177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.493177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.493177 (E_RNA) where: Base-Base interactions energy: -62.206 where: short stacking energy: -45.745 Base-Backbone interact. energy: -1.038 local terms energy: -103.249773 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: 7.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -146.897773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.897773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.897773 (E_RNA) where: Base-Base interactions energy: -59.572 where: short stacking energy: -40.743 Base-Backbone interact. energy: -0.816 local terms energy: -87.029626 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: 6.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -549.791588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.791588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.791588 (E_RNA) where: Base-Base interactions energy: -374.390 where: short stacking energy: -161.843 Base-Backbone interact. energy: -0.631 local terms energy: -174.770230 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -547.267395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.267395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.267395 (E_RNA) where: Base-Base interactions energy: -374.837 where: short stacking energy: -164.038 Base-Backbone interact. energy: 1.359 local terms energy: -173.788992 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -50.643 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: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -517.243732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.243732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.243732 (E_RNA) where: Base-Base interactions energy: -359.099 where: short stacking energy: -153.935 Base-Backbone interact. energy: -0.296 local terms energy: -157.849121 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -429.817225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.817225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.817225 (E_RNA) where: Base-Base interactions energy: -284.244 where: short stacking energy: -120.618 Base-Backbone interact. energy: 0.324 local terms energy: -145.897362 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -461.649288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.649288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.649288 (E_RNA) where: Base-Base interactions energy: -301.816 where: short stacking energy: -142.006 Base-Backbone interact. energy: -0.117 local terms energy: -159.717092 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -396.322529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.322529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.322529 (E_RNA) where: Base-Base interactions energy: -257.740 where: short stacking energy: -114.862 Base-Backbone interact. energy: -0.497 local terms energy: -138.085915 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -29.374 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: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -324.521648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.521648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.521648 (E_RNA) where: Base-Base interactions energy: -201.833 where: short stacking energy: -93.655 Base-Backbone interact. energy: -0.649 local terms energy: -122.039941 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -16.230 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: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -168.586708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.586708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.586708 (E_RNA) where: Base-Base interactions energy: -62.374 where: short stacking energy: -52.388 Base-Backbone interact. energy: 0.065 local terms energy: -106.277923 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: 0.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -154.003625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.003625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.003625 (E_RNA) where: Base-Base interactions energy: -59.293 where: short stacking energy: -52.391 Base-Backbone interact. energy: -1.343 local terms energy: -93.368138 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: 8.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -151.913648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.913648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.913648 (E_RNA) where: Base-Base interactions energy: -40.680 where: short stacking energy: -35.292 Base-Backbone interact. energy: -0.395 local terms energy: -110.838281 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -6.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -555.500096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.500096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.500096 (E_RNA) where: Base-Base interactions energy: -376.483 where: short stacking energy: -158.474 Base-Backbone interact. energy: -0.286 local terms energy: -178.730793 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -24.265 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: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -548.407218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.407218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.407218 (E_RNA) where: Base-Base interactions energy: -369.546 where: short stacking energy: -147.958 Base-Backbone interact. energy: -0.662 local terms energy: -178.341594 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -517.939624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.939624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.939624 (E_RNA) where: Base-Base interactions energy: -344.643 where: short stacking energy: -144.183 Base-Backbone interact. energy: -0.238 local terms energy: -173.059161 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -463.104333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.104333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.104333 (E_RNA) where: Base-Base interactions energy: -302.380 where: short stacking energy: -135.455 Base-Backbone interact. energy: 0.589 local terms energy: -161.313468 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -28.338 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: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -464.694493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.694493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.694493 (E_RNA) where: Base-Base interactions energy: -308.898 where: short stacking energy: -137.463 Base-Backbone interact. energy: 0.068 local terms energy: -155.863817 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -35.492 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: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -393.242254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.242254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.242254 (E_RNA) where: Base-Base interactions energy: -260.220 where: short stacking energy: -106.875 Base-Backbone interact. energy: -0.602 local terms energy: -132.420469 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -26.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -312.402425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.402425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.402425 (E_RNA) where: Base-Base interactions energy: -194.285 where: short stacking energy: -77.016 Base-Backbone interact. energy: -0.321 local terms energy: -117.796459 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -11.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -187.862891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.862891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.862891 (E_RNA) where: Base-Base interactions energy: -70.500 where: short stacking energy: -67.727 Base-Backbone interact. energy: 1.429 local terms energy: -119.271012 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -34.548 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -10.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -164.802545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.802545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.802545 (E_RNA) where: Base-Base interactions energy: -74.479 where: short stacking energy: -37.018 Base-Backbone interact. energy: 0.918 local terms energy: -91.242088 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: 1.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -138.300950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.300950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.300950 (E_RNA) where: Base-Base interactions energy: -57.375 where: short stacking energy: -32.967 Base-Backbone interact. energy: -1.361 local terms energy: -79.564289 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: 12.039 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: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -548.449651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.449651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.449651 (E_RNA) where: Base-Base interactions energy: -357.413 where: short stacking energy: -154.518 Base-Backbone interact. energy: -0.990 local terms energy: -190.550998 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -554.228578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.228578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.228578 (E_RNA) where: Base-Base interactions energy: -385.807 where: short stacking energy: -149.220 Base-Backbone interact. energy: -1.027 local terms energy: -167.394239 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -35.931 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: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -527.703152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.703152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.703152 (E_RNA) where: Base-Base interactions energy: -360.745 where: short stacking energy: -154.008 Base-Backbone interact. energy: -0.043 local terms energy: -166.915541 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -51.347 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: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -469.658551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.658551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.658551 (E_RNA) where: Base-Base interactions energy: -313.256 where: short stacking energy: -135.781 Base-Backbone interact. energy: -0.597 local terms energy: -155.867577 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -457.914595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.914595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.914595 (E_RNA) where: Base-Base interactions energy: -303.181 where: short stacking energy: -126.879 Base-Backbone interact. energy: -0.299 local terms energy: -154.434747 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -38.429 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: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -402.872652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.872652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.872652 (E_RNA) where: Base-Base interactions energy: -263.994 where: short stacking energy: -113.568 Base-Backbone interact. energy: -0.608 local terms energy: -138.271572 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -29.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -322.269648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.269648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.269648 (E_RNA) where: Base-Base interactions energy: -199.289 where: short stacking energy: -101.605 Base-Backbone interact. energy: -0.229 local terms energy: -122.752227 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -18.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -209.555819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.555819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.555819 (E_RNA) where: Base-Base interactions energy: -96.720 where: short stacking energy: -62.106 Base-Backbone interact. energy: -0.349 local terms energy: -112.486751 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -5.779 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: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -165.329537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.329537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.329537 (E_RNA) where: Base-Base interactions energy: -72.313 where: short stacking energy: -43.320 Base-Backbone interact. energy: 1.499 local terms energy: -94.515827 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: 4.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -140.605117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.605117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.605117 (E_RNA) where: Base-Base interactions energy: -32.780 where: short stacking energy: -21.036 Base-Backbone interact. energy: -0.584 local terms energy: -107.241258 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: 2.944 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: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -559.982205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.982205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.982205 (E_RNA) where: Base-Base interactions energy: -392.950 where: short stacking energy: -173.115 Base-Backbone interact. energy: -0.743 local terms energy: -166.289282 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -528.811584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.811584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.811584 (E_RNA) where: Base-Base interactions energy: -358.180 where: short stacking energy: -161.584 Base-Backbone interact. energy: 0.430 local terms energy: -171.757004 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -520.656503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.656503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.656503 (E_RNA) where: Base-Base interactions energy: -350.425 where: short stacking energy: -152.609 Base-Backbone interact. energy: -1.014 local terms energy: -169.217651 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -471.058980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.058980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.058980 (E_RNA) where: Base-Base interactions energy: -316.756 where: short stacking energy: -133.624 Base-Backbone interact. energy: -0.401 local terms energy: -153.902007 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -34.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -450.774890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.774890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.774890 (E_RNA) where: Base-Base interactions energy: -304.543 where: short stacking energy: -124.330 Base-Backbone interact. energy: -0.423 local terms energy: -145.809818 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -31.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -389.172014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.172014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.172014 (E_RNA) where: Base-Base interactions energy: -252.283 where: short stacking energy: -113.103 Base-Backbone interact. energy: -0.386 local terms energy: -136.503277 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -23.079 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: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -305.881286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.881286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.881286 (E_RNA) where: Base-Base interactions energy: -189.957 where: short stacking energy: -85.676 Base-Backbone interact. energy: 1.035 local terms energy: -116.958524 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -13.343 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: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -174.753757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.753757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.753757 (E_RNA) where: Base-Base interactions energy: -59.026 where: short stacking energy: -48.282 Base-Backbone interact. energy: -0.085 local terms energy: -115.642493 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -18.112 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: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -181.813527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.813527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.813527 (E_RNA) where: Base-Base interactions energy: -76.463 where: short stacking energy: -48.883 Base-Backbone interact. energy: 3.076 local terms energy: -108.526619 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -6.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -148.351012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.351012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.351012 (E_RNA) where: Base-Base interactions energy: -51.426 where: short stacking energy: -34.085 Base-Backbone interact. energy: -0.864 local terms energy: -96.061642 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: 6.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -573.010516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.010516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.010516 (E_RNA) where: Base-Base interactions energy: -389.695 where: short stacking energy: -172.212 Base-Backbone interact. energy: -0.311 local terms energy: -183.004539 where: bonds (distance) C4'-P energy: -33.898 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -48.366 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: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -542.451278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.451278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.451278 (E_RNA) where: Base-Base interactions energy: -366.113 where: short stacking energy: -154.883 Base-Backbone interact. energy: -0.253 local terms energy: -176.085364 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -534.061992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.061992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.061992 (E_RNA) where: Base-Base interactions energy: -362.670 where: short stacking energy: -148.499 Base-Backbone interact. energy: -1.086 local terms energy: -170.305346 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -470.724628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.724628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.724628 (E_RNA) where: Base-Base interactions energy: -321.568 where: short stacking energy: -138.222 Base-Backbone interact. energy: 0.820 local terms energy: -149.976334 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -406.653934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.653934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.653934 (E_RNA) where: Base-Base interactions energy: -266.815 where: short stacking energy: -109.309 Base-Backbone interact. energy: -1.097 local terms energy: -138.741262 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -22.878 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: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -470.094727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.094727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.094727 (E_RNA) where: Base-Base interactions energy: -306.253 where: short stacking energy: -122.225 Base-Backbone interact. energy: -0.901 local terms energy: -162.940903 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -314.189825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.189825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.189825 (E_RNA) where: Base-Base interactions energy: -185.315 where: short stacking energy: -96.395 Base-Backbone interact. energy: -0.227 local terms energy: -128.647364 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -22.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -175.478607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.478607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.478607 (E_RNA) where: Base-Base interactions energy: -79.314 where: short stacking energy: -48.264 Base-Backbone interact. energy: -0.492 local terms energy: -96.128533 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: 4.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -169.061097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.061097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.061097 (E_RNA) where: Base-Base interactions energy: -74.765 where: short stacking energy: -52.647 Base-Backbone interact. energy: 0.248 local terms energy: -94.544042 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: 2.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -143.380920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.380920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.380920 (E_RNA) where: Base-Base interactions energy: -64.996 where: short stacking energy: -41.303 Base-Backbone interact. energy: -0.390 local terms energy: -77.995264 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: 3.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -579.551182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.551182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.551182 (E_RNA) where: Base-Base interactions energy: -389.177 where: short stacking energy: -167.374 Base-Backbone interact. energy: -0.094 local terms energy: -190.578104 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -56.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -544.778047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.778047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.778047 (E_RNA) where: Base-Base interactions energy: -368.685 where: short stacking energy: -160.548 Base-Backbone interact. energy: -0.003 local terms energy: -176.090118 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -518.557068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.557068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.557068 (E_RNA) where: Base-Base interactions energy: -348.756 where: short stacking energy: -146.362 Base-Backbone interact. energy: -0.442 local terms energy: -169.359156 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -30.109 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: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -468.977403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.977403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.977403 (E_RNA) where: Base-Base interactions energy: -306.232 where: short stacking energy: -151.077 Base-Backbone interact. energy: -0.188 local terms energy: -162.557220 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -41.748 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: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -420.964340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.964340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.964340 (E_RNA) where: Base-Base interactions energy: -263.332 where: short stacking energy: -124.645 Base-Backbone interact. energy: -0.195 local terms energy: -157.436637 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -36.496 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: 117 Temperature: 1.150000 Total energy: -454.705912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.705912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.705912 (E_RNA) where: Base-Base interactions energy: -295.214 where: short stacking energy: -109.960 Base-Backbone interact. energy: 0.080 local terms energy: -159.572091 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -29.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -334.920550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.920550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.920550 (E_RNA) where: Base-Base interactions energy: -203.306 where: short stacking energy: -105.182 Base-Backbone interact. energy: -0.324 local terms energy: -131.290896 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -20.996 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: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -209.347477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.347477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.347477 (E_RNA) where: Base-Base interactions energy: -98.897 where: short stacking energy: -59.228 Base-Backbone interact. energy: -0.717 local terms energy: -109.733361 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -4.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -188.198189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.198189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.198189 (E_RNA) where: Base-Base interactions energy: -91.916 where: short stacking energy: -66.380 Base-Backbone interact. energy: -0.383 local terms energy: -95.900244 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -6.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -156.075716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.075716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.075716 (E_RNA) where: Base-Base interactions energy: -43.915 where: short stacking energy: -43.686 Base-Backbone interact. energy: -0.712 local terms energy: -111.797682 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -3.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -568.095300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.095300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.095300 (E_RNA) where: Base-Base interactions energy: -381.650 where: short stacking energy: -171.742 Base-Backbone interact. energy: -0.019 local terms energy: -186.426791 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -56.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -539.764776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.764776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.764776 (E_RNA) where: Base-Base interactions energy: -357.401 where: short stacking energy: -158.944 Base-Backbone interact. energy: -0.364 local terms energy: -181.999640 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -54.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -507.675409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.675409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.675409 (E_RNA) where: Base-Base interactions energy: -339.766 where: short stacking energy: -149.393 Base-Backbone interact. energy: -0.137 local terms energy: -167.772808 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -452.395514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.395514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.395514 (E_RNA) where: Base-Base interactions energy: -303.669 where: short stacking energy: -136.533 Base-Backbone interact. energy: -0.003 local terms energy: -148.724335 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -36.034 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -20.538 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: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -416.704546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.704546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.704546 (E_RNA) where: Base-Base interactions energy: -266.125 where: short stacking energy: -126.177 Base-Backbone interact. energy: 1.489 local terms energy: -152.068872 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -456.081406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.081406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.081406 (E_RNA) where: Base-Base interactions energy: -301.638 where: short stacking energy: -118.427 Base-Backbone interact. energy: -0.613 local terms energy: -153.829794 where: bonds (distance) C4'-P energy: -35.028 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -29.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -311.129735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.129735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.129735 (E_RNA) where: Base-Base interactions energy: -186.312 where: short stacking energy: -97.401 Base-Backbone interact. energy: -1.448 local terms energy: -123.369730 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -23.310 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: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -196.442967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.442967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.442967 (E_RNA) where: Base-Base interactions energy: -102.585 where: short stacking energy: -52.679 Base-Backbone interact. energy: 0.637 local terms energy: -94.494221 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -5.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -192.564288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.564288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.564288 (E_RNA) where: Base-Base interactions energy: -87.959 where: short stacking energy: -56.241 Base-Backbone interact. energy: -1.265 local terms energy: -103.340209 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -6.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -156.962682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.962682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.962682 (E_RNA) where: Base-Base interactions energy: -50.690 where: short stacking energy: -39.607 Base-Backbone interact. energy: 0.057 local terms energy: -106.329016 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -4.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -571.097118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.097118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.097118 (E_RNA) where: Base-Base interactions energy: -389.921 where: short stacking energy: -182.635 Base-Backbone interact. energy: -0.002 local terms energy: -181.174870 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -53.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -540.917322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.917322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.917322 (E_RNA) where: Base-Base interactions energy: -360.428 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.122 local terms energy: -180.367637 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -37.584 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -508.744190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.744190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.744190 (E_RNA) where: Base-Base interactions energy: -334.190 where: short stacking energy: -154.422 Base-Backbone interact. energy: -0.699 local terms energy: -174.538019 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -438.836807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.836807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.836807 (E_RNA) where: Base-Base interactions energy: -289.637 where: short stacking energy: -125.956 Base-Backbone interact. energy: -0.269 local terms energy: -150.338213 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -25.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -441.851500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.851500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.851500 (E_RNA) where: Base-Base interactions energy: -289.791 where: short stacking energy: -123.292 Base-Backbone interact. energy: 0.424 local terms energy: -152.483814 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -430.045462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.045462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.045462 (E_RNA) where: Base-Base interactions energy: -290.657 where: short stacking energy: -126.019 Base-Backbone interact. energy: -0.388 local terms energy: -139.000300 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -30.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -344.450891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.450891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.450891 (E_RNA) where: Base-Base interactions energy: -217.171 where: short stacking energy: -94.879 Base-Backbone interact. energy: -0.526 local terms energy: -126.753921 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -18.345 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: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -167.275619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.275619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.275619 (E_RNA) where: Base-Base interactions energy: -64.991 where: short stacking energy: -50.103 Base-Backbone interact. energy: 0.455 local terms energy: -102.859617 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: 0.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -196.013998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.013998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.013998 (E_RNA) where: Base-Base interactions energy: -93.791 where: short stacking energy: -48.169 Base-Backbone interact. energy: -2.797 local terms energy: -99.496719 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -0.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -163.177926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.177926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.177926 (E_RNA) where: Base-Base interactions energy: -56.143 where: short stacking energy: -52.494 Base-Backbone interact. energy: 5.484 local terms energy: -112.519667 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -0.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -578.049536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.049536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.049536 (E_RNA) where: Base-Base interactions energy: -398.367 where: short stacking energy: -164.715 Base-Backbone interact. energy: -0.050 local terms energy: -179.632371 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -52.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -530.341123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.341123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.341123 (E_RNA) where: Base-Base interactions energy: -351.456 where: short stacking energy: -147.333 Base-Backbone interact. energy: -0.954 local terms energy: -177.931594 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -48.729 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: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -538.318458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.318458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.318458 (E_RNA) where: Base-Base interactions energy: -357.254 where: short stacking energy: -163.248 Base-Backbone interact. energy: -0.111 local terms energy: -180.953768 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -53.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -475.267121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.267121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.267121 (E_RNA) where: Base-Base interactions energy: -327.201 where: short stacking energy: -117.806 Base-Backbone interact. energy: -1.192 local terms energy: -146.873952 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -20.270 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: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -452.292423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.292423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.292423 (E_RNA) where: Base-Base interactions energy: -306.896 where: short stacking energy: -130.143 Base-Backbone interact. energy: -0.203 local terms energy: -145.193517 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -438.988754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.988754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.988754 (E_RNA) where: Base-Base interactions energy: -294.436 where: short stacking energy: -105.404 Base-Backbone interact. energy: -0.105 local terms energy: -144.447723 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -29.003 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: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -379.474593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.474593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.474593 (E_RNA) where: Base-Base interactions energy: -245.634 where: short stacking energy: -105.999 Base-Backbone interact. energy: -0.268 local terms energy: -133.572263 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -26.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -304.087520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.087520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.087520 (E_RNA) where: Base-Base interactions energy: -177.034 where: short stacking energy: -82.318 Base-Backbone interact. energy: -0.592 local terms energy: -126.461511 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -19.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -159.847385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.847385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.847385 (E_RNA) where: Base-Base interactions energy: -64.984 where: short stacking energy: -43.068 Base-Backbone interact. energy: -0.227 local terms energy: -94.635817 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -2.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -158.841421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.841421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.841421 (E_RNA) where: Base-Base interactions energy: -67.461 where: short stacking energy: -45.804 Base-Backbone interact. energy: -0.143 local terms energy: -91.237644 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -15.292 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: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -576.827489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.827489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.827489 (E_RNA) where: Base-Base interactions energy: -394.439 where: short stacking energy: -172.046 Base-Backbone interact. energy: 1.277 local terms energy: -184.158994 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -528.935688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.935688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.935688 (E_RNA) where: Base-Base interactions energy: -351.958 where: short stacking energy: -156.229 Base-Backbone interact. energy: -0.809 local terms energy: -176.168857 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -53.121 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: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -517.797863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.797863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.797863 (E_RNA) where: Base-Base interactions energy: -345.318 where: short stacking energy: -157.457 Base-Backbone interact. energy: -0.026 local terms energy: -172.998535 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -466.191766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.191766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.191766 (E_RNA) where: Base-Base interactions energy: -312.361 where: short stacking energy: -129.946 Base-Backbone interact. energy: -0.129 local terms energy: -153.728594 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -450.569009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.569009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.569009 (E_RNA) where: Base-Base interactions energy: -301.009 where: short stacking energy: -129.368 Base-Backbone interact. energy: -0.505 local terms energy: -149.054779 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -36.427 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: 121 Temperature: 1.150000 Total energy: -416.567966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.567966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.567966 (E_RNA) where: Base-Base interactions energy: -266.024 where: short stacking energy: -110.532 Base-Backbone interact. energy: -1.773 local terms energy: -148.771334 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -29.150 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: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -394.179314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.179314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.179314 (E_RNA) where: Base-Base interactions energy: -270.113 where: short stacking energy: -112.844 Base-Backbone interact. energy: -0.209 local terms energy: -127.720534 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -26.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.863 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -294.274960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.274960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.274960 (E_RNA) where: Base-Base interactions energy: -165.618 where: short stacking energy: -91.801 Base-Backbone interact. energy: -0.334 local terms energy: -128.323308 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -22.876 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: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -161.495290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.495290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.495290 (E_RNA) where: Base-Base interactions energy: -73.453 where: short stacking energy: -45.902 Base-Backbone interact. energy: 1.288 local terms energy: -89.330800 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: 5.866 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: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -144.159885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.159885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.159885 (E_RNA) where: Base-Base interactions energy: -52.450 where: short stacking energy: -37.681 Base-Backbone interact. energy: -1.351 local terms energy: -90.358432 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: 4.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -581.499374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.499374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.499374 (E_RNA) where: Base-Base interactions energy: -385.913 where: short stacking energy: -168.613 Base-Backbone interact. energy: -0.006 local terms energy: -195.580571 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -54.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -534.388509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.388509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.388509 (E_RNA) where: Base-Base interactions energy: -356.774 where: short stacking energy: -158.632 Base-Backbone interact. energy: -0.076 local terms energy: -178.951754 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -514.454493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.454493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.454493 (E_RNA) where: Base-Base interactions energy: -343.025 where: short stacking energy: -158.494 Base-Backbone interact. energy: -1.094 local terms energy: -170.334830 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -45.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -464.783168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.783168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.783168 (E_RNA) where: Base-Base interactions energy: -301.198 where: short stacking energy: -122.183 Base-Backbone interact. energy: 0.658 local terms energy: -164.242799 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -40.253 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: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -457.653758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.653758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.653758 (E_RNA) where: Base-Base interactions energy: -308.651 where: short stacking energy: -126.428 Base-Backbone interact. energy: -0.427 local terms energy: -148.576450 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -33.234 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: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -427.318481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.318481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.318481 (E_RNA) where: Base-Base interactions energy: -276.326 where: short stacking energy: -109.125 Base-Backbone interact. energy: -0.244 local terms energy: -150.748497 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -25.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -356.330043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.330043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.330043 (E_RNA) where: Base-Base interactions energy: -222.644 where: short stacking energy: -96.679 Base-Backbone interact. energy: -0.389 local terms energy: -133.755144 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -26.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -276.991457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.991457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.991457 (E_RNA) where: Base-Base interactions energy: -158.604 where: short stacking energy: -78.085 Base-Backbone interact. energy: -0.516 local terms energy: -117.871713 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -177.876593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.876593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.876593 (E_RNA) where: Base-Base interactions energy: -68.983 where: short stacking energy: -54.853 Base-Backbone interact. energy: -1.356 local terms energy: -107.538001 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -12.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -160.245838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.245838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.245838 (E_RNA) where: Base-Base interactions energy: -46.124 where: short stacking energy: -42.254 Base-Backbone interact. energy: 0.386 local terms energy: -115.979787 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -2.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -573.086692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.086692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.086692 (E_RNA) where: Base-Base interactions energy: -388.572 where: short stacking energy: -175.394 Base-Backbone interact. energy: -0.097 local terms energy: -184.417143 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -52.788 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: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -547.892148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.892148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.892148 (E_RNA) where: Base-Base interactions energy: -369.498 where: short stacking energy: -163.554 Base-Backbone interact. energy: -0.423 local terms energy: -177.971184 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -54.028 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: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -537.705604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.705604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.705604 (E_RNA) where: Base-Base interactions energy: -365.689 where: short stacking energy: -150.717 Base-Backbone interact. energy: -0.533 local terms energy: -171.483059 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -37.876 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -48.110 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: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -472.461889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.461889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.461889 (E_RNA) where: Base-Base interactions energy: -321.196 where: short stacking energy: -134.778 Base-Backbone interact. energy: 0.991 local terms energy: -152.257336 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -36.518 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: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -458.711529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.711529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.711529 (E_RNA) where: Base-Base interactions energy: -303.468 where: short stacking energy: -122.942 Base-Backbone interact. energy: -0.593 local terms energy: -154.651210 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -37.627 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -35.858 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: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -463.333700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.333700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.333700 (E_RNA) where: Base-Base interactions energy: -304.309 where: short stacking energy: -118.242 Base-Backbone interact. energy: -1.893 local terms energy: -157.131843 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -31.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -383.491954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.491954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.491954 (E_RNA) where: Base-Base interactions energy: -248.244 where: short stacking energy: -107.028 Base-Backbone interact. energy: -0.939 local terms energy: -134.308963 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -26.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -297.681968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.681968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.681968 (E_RNA) where: Base-Base interactions energy: -184.749 where: short stacking energy: -79.449 Base-Backbone interact. energy: -1.380 local terms energy: -111.553016 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -8.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -162.817707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.817707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.817707 (E_RNA) where: Base-Base interactions energy: -60.574 where: short stacking energy: -36.864 Base-Backbone interact. energy: 1.290 local terms energy: -103.533708 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: 5.425 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: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -144.754347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.754347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.754347 (E_RNA) where: Base-Base interactions energy: -49.296 where: short stacking energy: -32.479 Base-Backbone interact. energy: -1.319 local terms energy: -94.139223 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: 3.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -561.595101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.595101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.595101 (E_RNA) where: Base-Base interactions energy: -376.910 where: short stacking energy: -171.134 Base-Backbone interact. energy: -0.483 local terms energy: -184.202249 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -55.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -535.267819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.267819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.267819 (E_RNA) where: Base-Base interactions energy: -353.054 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.226 local terms energy: -181.987822 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -538.600707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.600707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.600707 (E_RNA) where: Base-Base interactions energy: -368.123 where: short stacking energy: -159.452 Base-Backbone interact. energy: -0.756 local terms energy: -169.722465 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -459.636146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.636146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.636146 (E_RNA) where: Base-Base interactions energy: -301.630 where: short stacking energy: -118.876 Base-Backbone interact. energy: 0.007 local terms energy: -158.012419 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -28.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -488.667835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.667835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.667835 (E_RNA) where: Base-Base interactions energy: -328.003 where: short stacking energy: -129.928 Base-Backbone interact. energy: -1.035 local terms energy: -159.630571 where: bonds (distance) C4'-P energy: -33.475 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -36.402 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: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -457.095230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.095230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.095230 (E_RNA) where: Base-Base interactions energy: -302.963 where: short stacking energy: -128.258 Base-Backbone interact. energy: 0.277 local terms energy: -154.409682 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -389.008353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.008353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.008353 (E_RNA) where: Base-Base interactions energy: -249.102 where: short stacking energy: -104.654 Base-Backbone interact. energy: -0.163 local terms energy: -139.742975 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -26.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -316.107749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.107749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.107749 (E_RNA) where: Base-Base interactions energy: -197.245 where: short stacking energy: -89.973 Base-Backbone interact. energy: -1.014 local terms energy: -117.848549 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -19.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -161.985422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.985422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.985422 (E_RNA) where: Base-Base interactions energy: -58.483 where: short stacking energy: -52.165 Base-Backbone interact. energy: -0.062 local terms energy: -103.898576 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: 0.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -156.232448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.232448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.232448 (E_RNA) where: Base-Base interactions energy: -60.964 where: short stacking energy: -37.913 Base-Backbone interact. energy: -0.317 local terms energy: -94.951020 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: 1.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -577.581032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.581032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.581032 (E_RNA) where: Base-Base interactions energy: -383.801 where: short stacking energy: -168.926 Base-Backbone interact. energy: -0.706 local terms energy: -193.074591 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -52.486 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: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -545.252502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.252502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.252502 (E_RNA) where: Base-Base interactions energy: -372.417 where: short stacking energy: -149.818 Base-Backbone interact. energy: 1.090 local terms energy: -173.925466 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -528.799050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.799050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.799050 (E_RNA) where: Base-Base interactions energy: -367.258 where: short stacking energy: -158.757 Base-Backbone interact. energy: 0.525 local terms energy: -162.066631 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -51.524 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: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -484.425734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.425734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.425734 (E_RNA) where: Base-Base interactions energy: -327.406 where: short stacking energy: -124.276 Base-Backbone interact. energy: -0.950 local terms energy: -156.069319 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -32.823 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: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -455.012910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.012910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.012910 (E_RNA) where: Base-Base interactions energy: -301.767 where: short stacking energy: -127.319 Base-Backbone interact. energy: -0.593 local terms energy: -153.333448 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -444.674359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.674359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.674359 (E_RNA) where: Base-Base interactions energy: -298.082 where: short stacking energy: -131.628 Base-Backbone interact. energy: -1.057 local terms energy: -145.534933 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -24.493 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: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -373.024626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.024626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.024626 (E_RNA) where: Base-Base interactions energy: -246.203 where: short stacking energy: -103.666 Base-Backbone interact. energy: 0.122 local terms energy: -126.943223 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -16.896 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: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -296.601446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.601446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.601446 (E_RNA) where: Base-Base interactions energy: -159.750 where: short stacking energy: -84.848 Base-Backbone interact. energy: -0.518 local terms energy: -136.333874 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -20.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -156.036635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.036635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.036635 (E_RNA) where: Base-Base interactions energy: -63.794 where: short stacking energy: -53.430 Base-Backbone interact. energy: 1.068 local terms energy: -93.310412 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -7.874 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: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -143.373001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.373001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.373001 (E_RNA) where: Base-Base interactions energy: -49.868 where: short stacking energy: -46.626 Base-Backbone interact. energy: -0.264 local terms energy: -93.240869 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: 5.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -551.262236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.262236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.262236 (E_RNA) where: Base-Base interactions energy: -376.199 where: short stacking energy: -160.950 Base-Backbone interact. energy: -0.214 local terms energy: -174.849116 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -53.636 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: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -573.196998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.196998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.196998 (E_RNA) where: Base-Base interactions energy: -391.814 where: short stacking energy: -172.229 Base-Backbone interact. energy: -0.056 local terms energy: -181.326892 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -54.539 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: 126 Temperature: 1.000000 Total energy: -514.213987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.213987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.213987 (E_RNA) where: Base-Base interactions energy: -348.137 where: short stacking energy: -134.044 Base-Backbone interact. energy: -0.216 local terms energy: -165.860566 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -500.271498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.271498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.271498 (E_RNA) where: Base-Base interactions energy: -361.864 where: short stacking energy: -132.288 Base-Backbone interact. energy: -0.277 local terms energy: -138.131043 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -12.111 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: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -441.400060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.400060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.400060 (E_RNA) where: Base-Base interactions energy: -304.240 where: short stacking energy: -132.630 Base-Backbone interact. energy: -0.520 local terms energy: -136.640292 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -38.855 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: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -416.858822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.858822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.858822 (E_RNA) where: Base-Base interactions energy: -269.954 where: short stacking energy: -107.436 Base-Backbone interact. energy: -1.959 local terms energy: -144.945872 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -35.894 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -27.745 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: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -398.284339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.284339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.284339 (E_RNA) where: Base-Base interactions energy: -259.244 where: short stacking energy: -105.451 Base-Backbone interact. energy: -0.398 local terms energy: -138.642606 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -36.135 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -23.437 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: 126 Temperature: 1.250000 Total energy: -283.981956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.981956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.981956 (E_RNA) where: Base-Base interactions energy: -165.227 where: short stacking energy: -82.209 Base-Backbone interact. energy: -0.409 local terms energy: -118.346358 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -8.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -145.812654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.812654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.812654 (E_RNA) where: Base-Base interactions energy: -50.225 where: short stacking energy: -46.199 Base-Backbone interact. energy: 1.821 local terms energy: -97.839983 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -6.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -153.484585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.484585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.484585 (E_RNA) where: Base-Base interactions energy: -62.888 where: short stacking energy: -31.356 Base-Backbone interact. energy: -1.238 local terms energy: -89.358522 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: 5.573 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: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -567.124395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.124395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.124395 (E_RNA) where: Base-Base interactions energy: -384.313 where: short stacking energy: -163.577 Base-Backbone interact. energy: -1.015 local terms energy: -181.796610 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -48.012 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: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -563.031972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.031972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.031972 (E_RNA) where: Base-Base interactions energy: -375.508 where: short stacking energy: -173.981 Base-Backbone interact. energy: -0.072 local terms energy: -187.451975 where: bonds (distance) C4'-P energy: -36.707 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -54.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -518.251384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.251384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.251384 (E_RNA) where: Base-Base interactions energy: -349.797 where: short stacking energy: -150.258 Base-Backbone interact. energy: -0.510 local terms energy: -167.945117 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -512.132770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.132770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.132770 (E_RNA) where: Base-Base interactions energy: -347.679 where: short stacking energy: -145.133 Base-Backbone interact. energy: -0.303 local terms energy: -164.150228 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -36.962 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -449.432345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.432345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.432345 (E_RNA) where: Base-Base interactions energy: -290.965 where: short stacking energy: -135.525 Base-Backbone interact. energy: -0.164 local terms energy: -158.303366 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -391.023662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.023662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.023662 (E_RNA) where: Base-Base interactions energy: -244.864 where: short stacking energy: -91.982 Base-Backbone interact. energy: -0.245 local terms energy: -145.918760 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -21.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -374.493406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.493406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.493406 (E_RNA) where: Base-Base interactions energy: -251.714 where: short stacking energy: -99.243 Base-Backbone interact. energy: -0.885 local terms energy: -121.895050 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -20.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -280.111518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.111518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.111518 (E_RNA) where: Base-Base interactions energy: -150.929 where: short stacking energy: -78.832 Base-Backbone interact. energy: -0.747 local terms energy: -128.435621 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -9.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -173.809119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.809119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.809119 (E_RNA) where: Base-Base interactions energy: -56.646 where: short stacking energy: -48.508 Base-Backbone interact. energy: -0.617 local terms energy: -116.546359 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -0.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -145.639629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.639629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.639629 (E_RNA) where: Base-Base interactions energy: -51.889 where: short stacking energy: -26.089 Base-Backbone interact. energy: -0.136 local terms energy: -93.615224 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: 5.775 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: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -567.512141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.512141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.512141 (E_RNA) where: Base-Base interactions energy: -382.583 where: short stacking energy: -155.330 Base-Backbone interact. energy: -0.176 local terms energy: -184.752549 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -54.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -541.087767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.087767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.087767 (E_RNA) where: Base-Base interactions energy: -366.861 where: short stacking energy: -162.097 Base-Backbone interact. energy: -0.074 local terms energy: -174.152732 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -49.878 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: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -536.565816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.565816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.565816 (E_RNA) where: Base-Base interactions energy: -371.974 where: short stacking energy: -156.704 Base-Backbone interact. energy: -0.629 local terms energy: -163.962277 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -487.876321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.876321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.876321 (E_RNA) where: Base-Base interactions energy: -320.928 where: short stacking energy: -144.555 Base-Backbone interact. energy: -0.947 local terms energy: -166.000788 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -433.301057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.301057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.301057 (E_RNA) where: Base-Base interactions energy: -289.917 where: short stacking energy: -127.743 Base-Backbone interact. energy: -0.540 local terms energy: -142.843972 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -398.213414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.213414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.213414 (E_RNA) where: Base-Base interactions energy: -261.759 where: short stacking energy: -111.102 Base-Backbone interact. energy: -0.261 local terms energy: -136.193597 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -35.009 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: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -397.840841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.840841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.840841 (E_RNA) where: Base-Base interactions energy: -246.796 where: short stacking energy: -110.357 Base-Backbone interact. energy: 0.573 local terms energy: -151.617767 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -312.595275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.595275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.595275 (E_RNA) where: Base-Base interactions energy: -191.364 where: short stacking energy: -89.952 Base-Backbone interact. energy: 0.802 local terms energy: -122.033577 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -16.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -163.538910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.538910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.538910 (E_RNA) where: Base-Base interactions energy: -60.607 where: short stacking energy: -50.032 Base-Backbone interact. energy: -1.043 local terms energy: -101.888866 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -2.233 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: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -152.022040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.022040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.022040 (E_RNA) where: Base-Base interactions energy: -52.464 where: short stacking energy: -38.224 Base-Backbone interact. energy: 1.940 local terms energy: -101.545142 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: 1.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -561.425859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.425859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.425859 (E_RNA) where: Base-Base interactions energy: -379.022 where: short stacking energy: -165.385 Base-Backbone interact. energy: -0.103 local terms energy: -182.300864 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -53.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -547.254172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.254172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.254172 (E_RNA) where: Base-Base interactions energy: -365.735 where: short stacking energy: -153.439 Base-Backbone interact. energy: -0.080 local terms energy: -181.439566 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -540.977512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.977512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.977512 (E_RNA) where: Base-Base interactions energy: -374.188 where: short stacking energy: -139.435 Base-Backbone interact. energy: -0.522 local terms energy: -166.267396 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -468.950175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.950175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.950175 (E_RNA) where: Base-Base interactions energy: -332.400 where: short stacking energy: -138.470 Base-Backbone interact. energy: -0.385 local terms energy: -136.165159 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -29.763 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: 129 Temperature: 1.100000 Total energy: -491.068290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.068290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.068290 (E_RNA) where: Base-Base interactions energy: -322.828 where: short stacking energy: -134.051 Base-Backbone interact. energy: -0.369 local terms energy: -168.336274 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -392.323502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.323502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.323502 (E_RNA) where: Base-Base interactions energy: -249.981 where: short stacking energy: -108.550 Base-Backbone interact. energy: -0.435 local terms energy: -141.907973 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -22.030 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: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -389.847406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.847406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.847406 (E_RNA) where: Base-Base interactions energy: -247.176 where: short stacking energy: -110.091 Base-Backbone interact. energy: 0.663 local terms energy: -143.333667 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -29.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -279.883786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.883786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.883786 (E_RNA) where: Base-Base interactions energy: -149.920 where: short stacking energy: -73.524 Base-Backbone interact. energy: -0.384 local terms energy: -129.579631 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -14.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -169.672497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.672497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.672497 (E_RNA) where: Base-Base interactions energy: -68.776 where: short stacking energy: -44.976 Base-Backbone interact. energy: -1.201 local terms energy: -99.695493 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -1.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -157.771109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.771109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.771109 (E_RNA) where: Base-Base interactions energy: -68.945 where: short stacking energy: -59.511 Base-Backbone interact. energy: -0.090 local terms energy: -88.736886 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -6.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -555.572164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.572164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.572164 (E_RNA) where: Base-Base interactions energy: -377.842 where: short stacking energy: -155.837 Base-Backbone interact. energy: -0.848 local terms energy: -177.062004 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -553.408260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.408260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.408260 (E_RNA) where: Base-Base interactions energy: -373.939 where: short stacking energy: -155.511 Base-Backbone interact. energy: -0.244 local terms energy: -179.225608 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -516.059473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.059473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.059473 (E_RNA) where: Base-Base interactions energy: -351.769 where: short stacking energy: -140.377 Base-Backbone interact. energy: -0.468 local terms energy: -163.822037 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -43.603 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: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -479.739159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.739159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.739159 (E_RNA) where: Base-Base interactions energy: -317.719 where: short stacking energy: -140.863 Base-Backbone interact. energy: -0.143 local terms energy: -161.876499 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -417.566726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.566726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.566726 (E_RNA) where: Base-Base interactions energy: -267.949 where: short stacking energy: -99.879 Base-Backbone interact. energy: -0.816 local terms energy: -148.801728 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -25.694 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: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -451.060379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.060379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.060379 (E_RNA) where: Base-Base interactions energy: -310.891 where: short stacking energy: -127.084 Base-Backbone interact. energy: -0.477 local terms energy: -139.692404 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -362.179345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.179345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.179345 (E_RNA) where: Base-Base interactions energy: -224.346 where: short stacking energy: -97.412 Base-Backbone interact. energy: -0.988 local terms energy: -136.845355 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -22.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -295.238352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.238352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.238352 (E_RNA) where: Base-Base interactions energy: -164.809 where: short stacking energy: -78.409 Base-Backbone interact. energy: -0.267 local terms energy: -130.161934 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -18.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -176.265560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.265560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.265560 (E_RNA) where: Base-Base interactions energy: -81.135 where: short stacking energy: -44.914 Base-Backbone interact. energy: -0.605 local terms energy: -94.524915 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: 7.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -151.518928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.518928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.518928 (E_RNA) where: Base-Base interactions energy: -57.480 where: short stacking energy: -40.996 Base-Backbone interact. energy: -0.141 local terms energy: -93.897540 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: 14.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -541.754615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.754615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.754615 (E_RNA) where: Base-Base interactions energy: -364.019 where: short stacking energy: -159.995 Base-Backbone interact. energy: -0.849 local terms energy: -176.886973 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -552.701369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.701369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.701369 (E_RNA) where: Base-Base interactions energy: -373.171 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.301 local terms energy: -179.228743 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -55.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -525.342779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.342779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.342779 (E_RNA) where: Base-Base interactions energy: -351.115 where: short stacking energy: -148.659 Base-Backbone interact. energy: -0.218 local terms energy: -174.010482 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -48.302 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: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -465.283250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.283250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.283250 (E_RNA) where: Base-Base interactions energy: -299.737 where: short stacking energy: -141.101 Base-Backbone interact. energy: -0.180 local terms energy: -165.365831 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -402.829463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.829463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.829463 (E_RNA) where: Base-Base interactions energy: -254.380 where: short stacking energy: -109.655 Base-Backbone interact. energy: -0.229 local terms energy: -148.219609 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -30.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -441.901188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.901188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.901188 (E_RNA) where: Base-Base interactions energy: -285.432 where: short stacking energy: -132.347 Base-Backbone interact. energy: -0.570 local terms energy: -155.899356 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -380.198488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.198488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.198488 (E_RNA) where: Base-Base interactions energy: -238.853 where: short stacking energy: -104.392 Base-Backbone interact. energy: 6.909 local terms energy: -148.254604 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -27.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -306.287398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.287398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.287398 (E_RNA) where: Base-Base interactions energy: -181.942 where: short stacking energy: -84.143 Base-Backbone interact. energy: -0.502 local terms energy: -123.843533 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -18.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -161.046732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.046732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.046732 (E_RNA) where: Base-Base interactions energy: -66.326 where: short stacking energy: -33.480 Base-Backbone interact. energy: 1.354 local terms energy: -96.074333 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: 3.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -147.731125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.731125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.731125 (E_RNA) where: Base-Base interactions energy: -50.619 where: short stacking energy: -30.307 Base-Backbone interact. energy: 2.530 local terms energy: -100.186876 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: 3.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -561.602724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.602724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.602724 (E_RNA) where: Base-Base interactions energy: -381.263 where: short stacking energy: -175.553 Base-Backbone interact. energy: -1.168 local terms energy: -179.171770 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -54.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -539.960559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.960559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.960559 (E_RNA) where: Base-Base interactions energy: -376.772 where: short stacking energy: -153.700 Base-Backbone interact. energy: -0.134 local terms energy: -163.054447 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -48.588 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: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -543.299785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.299785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.299785 (E_RNA) where: Base-Base interactions energy: -365.635 where: short stacking energy: -152.530 Base-Backbone interact. energy: -0.878 local terms energy: -176.939397 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -480.113559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.113559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.113559 (E_RNA) where: Base-Base interactions energy: -324.860 where: short stacking energy: -134.058 Base-Backbone interact. energy: 0.590 local terms energy: -155.844283 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -26.302 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: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -457.331432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.331432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.331432 (E_RNA) where: Base-Base interactions energy: -287.511 where: short stacking energy: -139.687 Base-Backbone interact. energy: -0.956 local terms energy: -168.864356 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -42.283 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: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -411.719265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.719265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.719265 (E_RNA) where: Base-Base interactions energy: -275.682 where: short stacking energy: -111.305 Base-Backbone interact. energy: -0.347 local terms energy: -136.709783 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -26.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -379.900066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.900066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.900066 (E_RNA) where: Base-Base interactions energy: -255.378 where: short stacking energy: -110.913 Base-Backbone interact. energy: -0.127 local terms energy: -124.394949 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -25.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -296.568867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.568867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.568867 (E_RNA) where: Base-Base interactions energy: -184.638 where: short stacking energy: -95.403 Base-Backbone interact. energy: -0.487 local terms energy: -111.688941 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -14.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -170.602747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.602747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.602747 (E_RNA) where: Base-Base interactions energy: -81.251 where: short stacking energy: -38.082 Base-Backbone interact. energy: -0.619 local terms energy: -88.732654 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: 4.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -167.757421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.757421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.757421 (E_RNA) where: Base-Base interactions energy: -50.874 where: short stacking energy: -50.287 Base-Backbone interact. energy: -0.888 local terms energy: -115.995897 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -5.640 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: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -567.366417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.366417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.366417 (E_RNA) where: Base-Base interactions energy: -381.532 where: short stacking energy: -168.511 Base-Backbone interact. energy: -0.529 local terms energy: -185.306010 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -37.892 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -538.181583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.181583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.181583 (E_RNA) where: Base-Base interactions energy: -370.307 where: short stacking energy: -152.973 Base-Backbone interact. energy: -0.999 local terms energy: -166.875366 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -19.613 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: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -541.987782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.987782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.987782 (E_RNA) where: Base-Base interactions energy: -372.446 where: short stacking energy: -167.221 Base-Backbone interact. energy: -0.031 local terms energy: -169.510332 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -51.751 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: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -467.767956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.767956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.767956 (E_RNA) where: Base-Base interactions energy: -307.149 where: short stacking energy: -138.045 Base-Backbone interact. energy: -0.282 local terms energy: -160.336658 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -37.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -484.708697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.708697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.708697 (E_RNA) where: Base-Base interactions energy: -326.870 where: short stacking energy: -140.171 Base-Backbone interact. energy: -0.384 local terms energy: -157.454968 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -34.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -382.765092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.765092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.765092 (E_RNA) where: Base-Base interactions energy: -242.403 where: short stacking energy: -114.973 Base-Backbone interact. energy: -0.747 local terms energy: -139.614884 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -30.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -395.312573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.312573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.312573 (E_RNA) where: Base-Base interactions energy: -251.924 where: short stacking energy: -106.993 Base-Backbone interact. energy: -0.939 local terms energy: -142.449228 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -24.064 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: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -294.233032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.233032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.233032 (E_RNA) where: Base-Base interactions energy: -158.260 where: short stacking energy: -74.834 Base-Backbone interact. energy: 0.771 local terms energy: -137.749296 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -34.872 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -16.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -162.038594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.038594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.038594 (E_RNA) where: Base-Base interactions energy: -52.370 where: short stacking energy: -45.140 Base-Backbone interact. energy: 0.759 local terms energy: -110.428419 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: 6.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -147.397924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.397924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.397924 (E_RNA) where: Base-Base interactions energy: -58.232 where: short stacking energy: -51.014 Base-Backbone interact. energy: -0.355 local terms energy: -88.810139 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: 1.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -569.112306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.112306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.112306 (E_RNA) where: Base-Base interactions energy: -380.903 where: short stacking energy: -175.549 Base-Backbone interact. energy: -0.634 local terms energy: -187.575444 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -52.208 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: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -542.466025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.466025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.466025 (E_RNA) where: Base-Base interactions energy: -366.489 where: short stacking energy: -146.295 Base-Backbone interact. energy: -0.384 local terms energy: -175.592609 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -40.207 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -538.327918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.327918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.327918 (E_RNA) where: Base-Base interactions energy: -359.036 where: short stacking energy: -147.415 Base-Backbone interact. energy: -0.236 local terms energy: -179.055173 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -54.592 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: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -467.147898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.147898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.147898 (E_RNA) where: Base-Base interactions energy: -293.051 where: short stacking energy: -135.577 Base-Backbone interact. energy: -1.278 local terms energy: -172.819207 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -469.884808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.884808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.884808 (E_RNA) where: Base-Base interactions energy: -315.002 where: short stacking energy: -131.530 Base-Backbone interact. energy: -0.579 local terms energy: -154.303478 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -374.014230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.014230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.014230 (E_RNA) where: Base-Base interactions energy: -242.276 where: short stacking energy: -107.783 Base-Backbone interact. energy: -0.326 local terms energy: -136.284922 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -24.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.872 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -330.088110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.088110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.088110 (E_RNA) where: Base-Base interactions energy: -221.975 where: short stacking energy: -101.905 Base-Backbone interact. energy: -0.293 local terms energy: -107.820362 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -13.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -373.706316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.706316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.706316 (E_RNA) where: Base-Base interactions energy: -248.443 where: short stacking energy: -101.618 Base-Backbone interact. energy: -0.217 local terms energy: -125.046322 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -5.011 tors. eta vs tors. theta energy: -30.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -166.354708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.354708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.354708 (E_RNA) where: Base-Base interactions energy: -80.453 where: short stacking energy: -55.987 Base-Backbone interact. energy: 4.536 local terms energy: -90.437958 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -2.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -139.872409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.872409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.872409 (E_RNA) where: Base-Base interactions energy: -51.175 where: short stacking energy: -42.847 Base-Backbone interact. energy: 2.173 local terms energy: -90.870985 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: 1.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -570.960585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.960585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.960585 (E_RNA) where: Base-Base interactions energy: -392.074 where: short stacking energy: -166.507 Base-Backbone interact. energy: -0.035 local terms energy: -178.851428 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -50.389 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: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -535.708965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.708965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.708965 (E_RNA) where: Base-Base interactions energy: -362.974 where: short stacking energy: -144.350 Base-Backbone interact. energy: -0.486 local terms energy: -172.249729 where: bonds (distance) C4'-P energy: -34.636 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -40.163 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: 135 Temperature: 1.000000 Total energy: -546.089336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.089336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.089336 (E_RNA) where: Base-Base interactions energy: -379.350 where: short stacking energy: -141.828 Base-Backbone interact. energy: 0.498 local terms energy: -167.237565 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -32.693 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: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -464.722319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.722319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.722319 (E_RNA) where: Base-Base interactions energy: -304.206 where: short stacking energy: -139.030 Base-Backbone interact. energy: -0.233 local terms energy: -160.283605 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -41.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -457.948937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.948937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.948937 (E_RNA) where: Base-Base interactions energy: -301.493 where: short stacking energy: -140.740 Base-Backbone interact. energy: -0.423 local terms energy: -156.162818 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -42.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -404.165396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.165396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.165396 (E_RNA) where: Base-Base interactions energy: -257.772 where: short stacking energy: -106.747 Base-Backbone interact. energy: -0.414 local terms energy: -145.979084 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -322.590529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.590529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.590529 (E_RNA) where: Base-Base interactions energy: -193.160 where: short stacking energy: -94.787 Base-Backbone interact. energy: -0.193 local terms energy: -130.532924 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -382.245525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.245525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.245525 (E_RNA) where: Base-Base interactions energy: -247.718 where: short stacking energy: -106.594 Base-Backbone interact. energy: -0.579 local terms energy: -133.948228 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -27.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -157.769790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.769790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.769790 (E_RNA) where: Base-Base interactions energy: -59.835 where: short stacking energy: -41.802 Base-Backbone interact. energy: -0.012 local terms energy: -97.922883 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -3.940 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: 135 Temperature: 1.350000 Total energy: -181.959773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.959773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.959773 (E_RNA) where: Base-Base interactions energy: -87.991 where: short stacking energy: -82.230 Base-Backbone interact. energy: -1.183 local terms energy: -92.786027 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: 0.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -570.974035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.974035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.974035 (E_RNA) where: Base-Base interactions energy: -384.901 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.398 local terms energy: -185.675089 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -536.860657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.860657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.860657 (E_RNA) where: Base-Base interactions energy: -370.324 where: short stacking energy: -144.937 Base-Backbone interact. energy: -0.922 local terms energy: -165.613874 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -43.261 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: 136 Temperature: 1.000000 Total energy: -518.468637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.468637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.468637 (E_RNA) where: Base-Base interactions energy: -357.713 where: short stacking energy: -137.589 Base-Backbone interact. energy: 0.020 local terms energy: -160.776256 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -24.694 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: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -465.914007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.914007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.914007 (E_RNA) where: Base-Base interactions energy: -302.696 where: short stacking energy: -142.478 Base-Backbone interact. energy: 0.477 local terms energy: -163.695460 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -460.328043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.328043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.328043 (E_RNA) where: Base-Base interactions energy: -302.714 where: short stacking energy: -129.705 Base-Backbone interact. energy: -0.217 local terms energy: -157.413359 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -44.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -393.880032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.880032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.880032 (E_RNA) where: Base-Base interactions energy: -251.123 where: short stacking energy: -116.221 Base-Backbone interact. energy: -0.154 local terms energy: -142.602418 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -26.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -383.213165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.213165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.213165 (E_RNA) where: Base-Base interactions energy: -257.130 where: short stacking energy: -97.762 Base-Backbone interact. energy: -1.367 local terms energy: -124.768927 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -20.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -319.025402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.025402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.025402 (E_RNA) where: Base-Base interactions energy: -193.949 where: short stacking energy: -93.585 Base-Backbone interact. energy: -1.901 local terms energy: -123.174923 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -15.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -161.556488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.556488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.556488 (E_RNA) where: Base-Base interactions energy: -48.293 where: short stacking energy: -33.231 Base-Backbone interact. energy: -0.467 local terms energy: -112.796288 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: 2.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -170.039035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.039035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.039035 (E_RNA) where: Base-Base interactions energy: -79.140 where: short stacking energy: -36.575 Base-Backbone interact. energy: -2.228 local terms energy: -90.082797 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: 11.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -570.653289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.653289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.653289 (E_RNA) where: Base-Base interactions energy: -386.585 where: short stacking energy: -177.628 Base-Backbone interact. energy: -0.002 local terms energy: -184.066786 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -58.201 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: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -539.602729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.602729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.602729 (E_RNA) where: Base-Base interactions energy: -368.998 where: short stacking energy: -150.778 Base-Backbone interact. energy: 0.239 local terms energy: -170.843481 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -527.837096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.837096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.837096 (E_RNA) where: Base-Base interactions energy: -360.440 where: short stacking energy: -158.769 Base-Backbone interact. energy: -0.591 local terms energy: -166.805834 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -485.971960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.971960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.971960 (E_RNA) where: Base-Base interactions energy: -314.436 where: short stacking energy: -156.986 Base-Backbone interact. energy: -0.629 local terms energy: -170.907144 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -26.204 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: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -447.255044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.255044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.255044 (E_RNA) where: Base-Base interactions energy: -298.360 where: short stacking energy: -131.723 Base-Backbone interact. energy: -0.075 local terms energy: -149.574883 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -388.491706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.491706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.491706 (E_RNA) where: Base-Base interactions energy: -257.630 where: short stacking energy: -108.446 Base-Backbone interact. energy: -0.401 local terms energy: -130.460879 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -29.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -366.819170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.819170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.819170 (E_RNA) where: Base-Base interactions energy: -224.764 where: short stacking energy: -107.422 Base-Backbone interact. energy: -0.396 local terms energy: -141.979260 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -26.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -325.361915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.361915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.361915 (E_RNA) where: Base-Base interactions energy: -188.667 where: short stacking energy: -92.777 Base-Backbone interact. energy: 0.539 local terms energy: -137.663329 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -28.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -164.229292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.229292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.229292 (E_RNA) where: Base-Base interactions energy: -71.742 where: short stacking energy: -43.295 Base-Backbone interact. energy: -1.148 local terms energy: -91.339494 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: 4.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -149.520325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.520325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.520325 (E_RNA) where: Base-Base interactions energy: -60.700 where: short stacking energy: -34.076 Base-Backbone interact. energy: -0.894 local terms energy: -87.926259 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: 0.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -567.260220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.260220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.260220 (E_RNA) where: Base-Base interactions energy: -372.197 where: short stacking energy: -174.241 Base-Backbone interact. energy: -0.024 local terms energy: -195.595913 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -53.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -527.363525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.363525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.363525 (E_RNA) where: Base-Base interactions energy: -377.257 where: short stacking energy: -140.787 Base-Backbone interact. energy: 0.861 local terms energy: -150.967139 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -523.587576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.587576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.587576 (E_RNA) where: Base-Base interactions energy: -358.109 where: short stacking energy: -138.553 Base-Backbone interact. energy: 0.747 local terms energy: -166.225591 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -481.490294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.490294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.490294 (E_RNA) where: Base-Base interactions energy: -325.653 where: short stacking energy: -146.061 Base-Backbone interact. energy: 0.668 local terms energy: -156.504557 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -477.570378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.570378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.570378 (E_RNA) where: Base-Base interactions energy: -310.520 where: short stacking energy: -139.920 Base-Backbone interact. energy: -0.144 local terms energy: -166.906798 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -45.066 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: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -392.278900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.278900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.278900 (E_RNA) where: Base-Base interactions energy: -253.377 where: short stacking energy: -109.361 Base-Backbone interact. energy: -0.169 local terms energy: -138.733164 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -31.201 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: 138 Temperature: 1.200000 Total energy: -344.921745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.921745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.921745 (E_RNA) where: Base-Base interactions energy: -211.286 where: short stacking energy: -95.680 Base-Backbone interact. energy: -0.852 local terms energy: -132.783157 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -23.112 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: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -288.955553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.955553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.955553 (E_RNA) where: Base-Base interactions energy: -165.027 where: short stacking energy: -84.162 Base-Backbone interact. energy: -0.179 local terms energy: -123.750477 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -13.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -168.119155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.119155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.119155 (E_RNA) where: Base-Base interactions energy: -66.724 where: short stacking energy: -63.476 Base-Backbone interact. energy: -1.041 local terms energy: -100.353994 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -4.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -144.126440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.126440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.126440 (E_RNA) where: Base-Base interactions energy: -41.056 where: short stacking energy: -39.875 Base-Backbone interact. energy: -0.060 local terms energy: -103.010417 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -0.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -567.533113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.533113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.533113 (E_RNA) where: Base-Base interactions energy: -372.648 where: short stacking energy: -168.688 Base-Backbone interact. energy: -1.318 local terms energy: -194.133555 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -56.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -553.378966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.378966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.378966 (E_RNA) where: Base-Base interactions energy: -376.584 where: short stacking energy: -146.822 Base-Backbone interact. energy: -0.114 local terms energy: -176.680501 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -41.996 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: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -531.960620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.960620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.960620 (E_RNA) where: Base-Base interactions energy: -362.374 where: short stacking energy: -155.862 Base-Backbone interact. energy: -1.070 local terms energy: -168.515954 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -490.695847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.695847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.695847 (E_RNA) where: Base-Base interactions energy: -315.155 where: short stacking energy: -151.351 Base-Backbone interact. energy: -0.119 local terms energy: -175.421361 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -28.941 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: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -446.893678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.893678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.893678 (E_RNA) where: Base-Base interactions energy: -299.159 where: short stacking energy: -136.940 Base-Backbone interact. energy: -0.832 local terms energy: -146.902170 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -32.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -395.382180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.382180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.382180 (E_RNA) where: Base-Base interactions energy: -260.612 where: short stacking energy: -104.869 Base-Backbone interact. energy: -0.185 local terms energy: -134.585404 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -23.372 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: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -372.774051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.774051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.774051 (E_RNA) where: Base-Base interactions energy: -249.581 where: short stacking energy: -102.723 Base-Backbone interact. energy: 0.524 local terms energy: -123.717883 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -30.035 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: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -314.129444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.129444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.129444 (E_RNA) where: Base-Base interactions energy: -178.124 where: short stacking energy: -86.366 Base-Backbone interact. energy: -0.646 local terms energy: -135.359662 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -17.524 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: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -168.074534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.074534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.074534 (E_RNA) where: Base-Base interactions energy: -60.402 where: short stacking energy: -40.842 Base-Backbone interact. energy: -0.529 local terms energy: -107.143793 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: 4.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -152.550631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.550631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.550631 (E_RNA) where: Base-Base interactions energy: -47.348 where: short stacking energy: -47.348 Base-Backbone interact. energy: -0.443 local terms energy: -104.760524 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -22.095 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: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -575.942646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.942646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.942646 (E_RNA) where: Base-Base interactions energy: -390.717 where: short stacking energy: -176.208 Base-Backbone interact. energy: -0.179 local terms energy: -185.046331 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -53.724 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: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -551.133239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.133239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.133239 (E_RNA) where: Base-Base interactions energy: -390.741 where: short stacking energy: -155.416 Base-Backbone interact. energy: -0.934 local terms energy: -159.458203 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -515.243248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.243248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.243248 (E_RNA) where: Base-Base interactions energy: -343.016 where: short stacking energy: -145.539 Base-Backbone interact. energy: 0.075 local terms energy: -172.302201 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -49.212 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: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -487.141564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.141564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.141564 (E_RNA) where: Base-Base interactions energy: -317.709 where: short stacking energy: -137.671 Base-Backbone interact. energy: -0.184 local terms energy: -169.248508 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -36.618 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -464.336743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.336743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.336743 (E_RNA) where: Base-Base interactions energy: -300.995 where: short stacking energy: -141.522 Base-Backbone interact. energy: -0.015 local terms energy: -164.597022 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -23.675 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: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -410.191610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.191610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.191610 (E_RNA) where: Base-Base interactions energy: -251.203 where: short stacking energy: -117.456 Base-Backbone interact. energy: 0.884 local terms energy: -159.872806 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -341.815265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.815265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.815265 (E_RNA) where: Base-Base interactions energy: -197.340 where: short stacking energy: -102.036 Base-Backbone interact. energy: -0.547 local terms energy: -143.928235 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -32.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -366.766895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.766895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.766895 (E_RNA) where: Base-Base interactions energy: -248.312 where: short stacking energy: -102.338 Base-Backbone interact. energy: -1.347 local terms energy: -117.108702 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -20.065 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: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -167.003075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.003075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.003075 (E_RNA) where: Base-Base interactions energy: -61.969 where: short stacking energy: -41.852 Base-Backbone interact. energy: 1.464 local terms energy: -106.498254 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: 0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -146.014159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.014159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.014159 (E_RNA) where: Base-Base interactions energy: -51.218 where: short stacking energy: -39.948 Base-Backbone interact. energy: -1.458 local terms energy: -93.338126 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: 6.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -569.843919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.843919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.843919 (E_RNA) where: Base-Base interactions energy: -379.833 where: short stacking energy: -184.406 Base-Backbone interact. energy: -0.445 local terms energy: -189.565132 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -39.558 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -60.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -549.714395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.714395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.714395 (E_RNA) where: Base-Base interactions energy: -386.588 where: short stacking energy: -148.627 Base-Backbone interact. energy: -0.473 local terms energy: -162.653705 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -41.508 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: 141 Temperature: 1.000000 Total energy: -522.525225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.525225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.525225 (E_RNA) where: Base-Base interactions energy: -353.232 where: short stacking energy: -150.150 Base-Backbone interact. energy: -0.063 local terms energy: -169.230071 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -44.110 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: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -513.901256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.901256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.901256 (E_RNA) where: Base-Base interactions energy: -347.997 where: short stacking energy: -144.977 Base-Backbone interact. energy: -0.550 local terms energy: -165.354364 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -480.615019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.615019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.615019 (E_RNA) where: Base-Base interactions energy: -328.490 where: short stacking energy: -133.133 Base-Backbone interact. energy: -0.301 local terms energy: -151.823968 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -396.392816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.392816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.392816 (E_RNA) where: Base-Base interactions energy: -253.030 where: short stacking energy: -101.315 Base-Backbone interact. energy: -0.244 local terms energy: -143.118531 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -22.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -352.687490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.687490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.687490 (E_RNA) where: Base-Base interactions energy: -214.988 where: short stacking energy: -99.751 Base-Backbone interact. energy: -0.840 local terms energy: -136.859505 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -23.955 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: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -373.199123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.199123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.199123 (E_RNA) where: Base-Base interactions energy: -243.135 where: short stacking energy: -105.981 Base-Backbone interact. energy: -2.216 local terms energy: -127.848281 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -26.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -169.871993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.871993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.871993 (E_RNA) where: Base-Base interactions energy: -65.964 where: short stacking energy: -32.461 Base-Backbone interact. energy: 0.602 local terms energy: -104.510303 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: 9.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -162.109875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.109875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.109875 (E_RNA) where: Base-Base interactions energy: -60.225 where: short stacking energy: -30.079 Base-Backbone interact. energy: -0.342 local terms energy: -101.542484 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: 0.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -575.095897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.095897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.095897 (E_RNA) where: Base-Base interactions energy: -416.286 where: short stacking energy: -160.561 Base-Backbone interact. energy: 0.181 local terms energy: -158.991314 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -43.083 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: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -560.758898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.758898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.758898 (E_RNA) where: Base-Base interactions energy: -385.761 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.471 local terms energy: -174.527475 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -53.283 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: 142 Temperature: 1.000000 Total energy: -514.985241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.985241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.985241 (E_RNA) where: Base-Base interactions energy: -356.587 where: short stacking energy: -155.329 Base-Backbone interact. energy: -0.524 local terms energy: -157.873678 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -490.815939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.815939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.815939 (E_RNA) where: Base-Base interactions energy: -327.621 where: short stacking energy: -132.976 Base-Backbone interact. energy: -0.395 local terms energy: -162.800526 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -26.562 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: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -528.450245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.450245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.450245 (E_RNA) where: Base-Base interactions energy: -369.949 where: short stacking energy: -158.938 Base-Backbone interact. energy: -0.037 local terms energy: -158.464520 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -398.086868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.086868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.086868 (E_RNA) where: Base-Base interactions energy: -258.081 where: short stacking energy: -121.324 Base-Backbone interact. energy: -0.345 local terms energy: -139.660470 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -35.856 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: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -342.442623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.442623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.442623 (E_RNA) where: Base-Base interactions energy: -212.961 where: short stacking energy: -104.515 Base-Backbone interact. energy: -0.744 local terms energy: -128.737341 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -11.860 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: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -317.112456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.112456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.112456 (E_RNA) where: Base-Base interactions energy: -201.985 where: short stacking energy: -104.573 Base-Backbone interact. energy: 1.848 local terms energy: -116.975721 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -18.709 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: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -168.190213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.190213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.190213 (E_RNA) where: Base-Base interactions energy: -70.133 where: short stacking energy: -53.443 Base-Backbone interact. energy: -1.186 local terms energy: -96.870957 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -5.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -154.257014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.257014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.257014 (E_RNA) where: Base-Base interactions energy: -49.535 where: short stacking energy: -33.681 Base-Backbone interact. energy: -0.263 local terms energy: -104.459215 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: 0.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -566.037638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.037638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.037638 (E_RNA) where: Base-Base interactions energy: -397.021 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.414 local terms energy: -168.602747 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -560.350028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.350028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.350028 (E_RNA) where: Base-Base interactions energy: -374.159 where: short stacking energy: -162.729 Base-Backbone interact. energy: -0.423 local terms energy: -185.767916 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -52.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -492.879604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.879604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.879604 (E_RNA) where: Base-Base interactions energy: -339.133 where: short stacking energy: -146.949 Base-Backbone interact. energy: -0.977 local terms energy: -152.770058 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -43.278 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: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -502.941421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.941421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.941421 (E_RNA) where: Base-Base interactions energy: -349.029 where: short stacking energy: -140.041 Base-Backbone interact. energy: -0.172 local terms energy: -153.740987 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -31.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -494.665908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.665908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.665908 (E_RNA) where: Base-Base interactions energy: -347.704 where: short stacking energy: -140.653 Base-Backbone interact. energy: -0.871 local terms energy: -146.090519 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -399.948580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.948580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.948580 (E_RNA) where: Base-Base interactions energy: -252.120 where: short stacking energy: -114.396 Base-Backbone interact. energy: -0.755 local terms energy: -147.073629 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -34.648 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: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -359.675442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.675442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.675442 (E_RNA) where: Base-Base interactions energy: -234.310 where: short stacking energy: -109.209 Base-Backbone interact. energy: -0.237 local terms energy: -125.127945 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -24.678 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: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -307.094393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.094393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.094393 (E_RNA) where: Base-Base interactions energy: -182.615 where: short stacking energy: -90.943 Base-Backbone interact. energy: -0.337 local terms energy: -124.142816 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -23.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -171.580911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.580911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.580911 (E_RNA) where: Base-Base interactions energy: -64.803 where: short stacking energy: -51.384 Base-Backbone interact. energy: -3.230 local terms energy: -103.548249 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -7.916 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: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -165.553103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.553103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.553103 (E_RNA) where: Base-Base interactions energy: -66.258 where: short stacking energy: -53.676 Base-Backbone interact. energy: -0.749 local terms energy: -98.546282 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -6.081 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: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -564.212324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.212324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.212324 (E_RNA) where: Base-Base interactions energy: -398.569 where: short stacking energy: -151.686 Base-Backbone interact. energy: 1.735 local terms energy: -167.378362 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -556.262197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.262197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.262197 (E_RNA) where: Base-Base interactions energy: -372.243 where: short stacking energy: -179.088 Base-Backbone interact. energy: -0.628 local terms energy: -183.391011 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -34.028 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -55.356 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: 144 Temperature: 1.000000 Total energy: -513.097380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.097380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.097380 (E_RNA) where: Base-Base interactions energy: -358.341 where: short stacking energy: -141.563 Base-Backbone interact. energy: -1.159 local terms energy: -153.597819 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -524.652643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.652643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.652643 (E_RNA) where: Base-Base interactions energy: -357.229 where: short stacking energy: -144.786 Base-Backbone interact. energy: -0.744 local terms energy: -166.679330 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -37.831 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: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -505.160540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.160540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.160540 (E_RNA) where: Base-Base interactions energy: -345.537 where: short stacking energy: -146.735 Base-Backbone interact. energy: -1.041 local terms energy: -158.582466 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -396.749083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.749083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.749083 (E_RNA) where: Base-Base interactions energy: -257.114 where: short stacking energy: -113.255 Base-Backbone interact. energy: -0.083 local terms energy: -141.833769 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.281 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -316.858830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.858830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.858830 (E_RNA) where: Base-Base interactions energy: -178.830 where: short stacking energy: -94.970 Base-Backbone interact. energy: -0.588 local terms energy: -137.439882 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -25.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -350.900678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.900678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.900678 (E_RNA) where: Base-Base interactions energy: -236.629 where: short stacking energy: -97.563 Base-Backbone interact. energy: -0.549 local terms energy: -113.723130 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -17.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -151.711595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.711595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.711595 (E_RNA) where: Base-Base interactions energy: -56.700 where: short stacking energy: -27.419 Base-Backbone interact. energy: -0.280 local terms energy: -94.731357 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: 8.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -162.474088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.474088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.474088 (E_RNA) where: Base-Base interactions energy: -58.870 where: short stacking energy: -54.577 Base-Backbone interact. energy: -0.201 local terms energy: -103.402734 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -13.495 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -7.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -563.779789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.779789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.779789 (E_RNA) where: Base-Base interactions energy: -404.176 where: short stacking energy: -161.025 Base-Backbone interact. energy: -0.494 local terms energy: -159.109600 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -21.641 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: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -558.852547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.852547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.852547 (E_RNA) where: Base-Base interactions energy: -377.281 where: short stacking energy: -168.828 Base-Backbone interact. energy: -0.339 local terms energy: -181.232308 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -54.085 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: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -503.764835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.764835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.764835 (E_RNA) where: Base-Base interactions energy: -330.731 where: short stacking energy: -141.906 Base-Backbone interact. energy: -1.183 local terms energy: -172.296883 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -43.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -532.505982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.505982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.505982 (E_RNA) where: Base-Base interactions energy: -362.721 where: short stacking energy: -145.645 Base-Backbone interact. energy: -1.720 local terms energy: -168.279610 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -504.693260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.693260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.693260 (E_RNA) where: Base-Base interactions energy: -344.009 where: short stacking energy: -154.423 Base-Backbone interact. energy: -0.111 local terms energy: -160.573351 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -47.301 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: 145 Temperature: 1.150000 Total energy: -401.378692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.378692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.378692 (E_RNA) where: Base-Base interactions energy: -262.916 where: short stacking energy: -122.020 Base-Backbone interact. energy: -0.232 local terms energy: -138.718710 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -31.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -345.845830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.845830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.845830 (E_RNA) where: Base-Base interactions energy: -228.219 where: short stacking energy: -106.142 Base-Backbone interact. energy: 1.444 local terms energy: -119.070847 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -21.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -304.036571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.036571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.036571 (E_RNA) where: Base-Base interactions energy: -196.192 where: short stacking energy: -87.142 Base-Backbone interact. energy: -0.714 local terms energy: -107.129934 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -7.860 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: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -164.724542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.724542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.724542 (E_RNA) where: Base-Base interactions energy: -73.758 where: short stacking energy: -56.828 Base-Backbone interact. energy: -0.822 local terms energy: -90.145255 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -6.293 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: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -140.965467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.965467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.965467 (E_RNA) where: Base-Base interactions energy: -32.967 where: short stacking energy: -29.902 Base-Backbone interact. energy: 0.872 local terms energy: -109.660660 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: 2.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -551.336756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.336756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.336756 (E_RNA) where: Base-Base interactions energy: -397.311 where: short stacking energy: -160.829 Base-Backbone interact. energy: 0.680 local terms energy: -154.706149 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -532.313787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.313787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.313787 (E_RNA) where: Base-Base interactions energy: -360.592 where: short stacking energy: -154.356 Base-Backbone interact. energy: -0.271 local terms energy: -171.450710 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -519.391114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.391114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.391114 (E_RNA) where: Base-Base interactions energy: -361.622 where: short stacking energy: -159.491 Base-Backbone interact. energy: -1.520 local terms energy: -156.249062 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -44.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -490.979292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.979292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.979292 (E_RNA) where: Base-Base interactions energy: -321.106 where: short stacking energy: -139.991 Base-Backbone interact. energy: -0.095 local terms energy: -169.778179 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -477.224465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.224465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.224465 (E_RNA) where: Base-Base interactions energy: -311.174 where: short stacking energy: -134.491 Base-Backbone interact. energy: -0.234 local terms energy: -165.816587 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -38.647 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -38.622 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: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -387.751762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.751762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.751762 (E_RNA) where: Base-Base interactions energy: -248.812 where: short stacking energy: -95.092 Base-Backbone interact. energy: -1.023 local terms energy: -137.916181 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -22.374 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: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -338.178774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.178774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.178774 (E_RNA) where: Base-Base interactions energy: -213.322 where: short stacking energy: -96.849 Base-Backbone interact. energy: -2.089 local terms energy: -123.759436 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -21.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -296.572615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.572615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.572615 (E_RNA) where: Base-Base interactions energy: -179.529 where: short stacking energy: -79.022 Base-Backbone interact. energy: -0.537 local terms energy: -117.319207 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -9.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -168.673654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.673654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.673654 (E_RNA) where: Base-Base interactions energy: -59.489 where: short stacking energy: -52.316 Base-Backbone interact. energy: -0.555 local terms energy: -108.629707 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -15.047 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: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -150.417973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.417973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.417973 (E_RNA) where: Base-Base interactions energy: -56.151 where: short stacking energy: -46.261 Base-Backbone interact. energy: -0.655 local terms energy: -93.612078 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -2.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -564.436801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.436801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.436801 (E_RNA) where: Base-Base interactions energy: -391.520 where: short stacking energy: -163.346 Base-Backbone interact. energy: -0.337 local terms energy: -172.579591 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -553.262130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.262130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.262130 (E_RNA) where: Base-Base interactions energy: -372.297 where: short stacking energy: -165.264 Base-Backbone interact. energy: 0.195 local terms energy: -181.159349 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -52.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -534.714670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.714670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.714670 (E_RNA) where: Base-Base interactions energy: -365.085 where: short stacking energy: -154.820 Base-Backbone interact. energy: -0.356 local terms energy: -169.385329 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -24.668 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: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -522.707562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.707562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.707562 (E_RNA) where: Base-Base interactions energy: -359.341 where: short stacking energy: -147.116 Base-Backbone interact. energy: -0.546 local terms energy: -162.820810 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -44.955 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: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -496.455689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.455689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.455689 (E_RNA) where: Base-Base interactions energy: -329.249 where: short stacking energy: -147.059 Base-Backbone interact. energy: -0.737 local terms energy: -169.876440 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -52.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.407 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -398.479542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.479542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.479542 (E_RNA) where: Base-Base interactions energy: -260.275 where: short stacking energy: -117.304 Base-Backbone interact. energy: -0.918 local terms energy: -137.331608 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -29.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -358.581977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.581977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.581977 (E_RNA) where: Base-Base interactions energy: -220.330 where: short stacking energy: -94.458 Base-Backbone interact. energy: -0.348 local terms energy: -138.075746 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -25.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -281.980078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.980078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.980078 (E_RNA) where: Base-Base interactions energy: -163.772 where: short stacking energy: -80.152 Base-Backbone interact. energy: -0.135 local terms energy: -118.073163 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -15.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -152.850715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.850715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.850715 (E_RNA) where: Base-Base interactions energy: -66.743 where: short stacking energy: -53.449 Base-Backbone interact. energy: -0.571 local terms energy: -85.537105 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: 2.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -150.154865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.154865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.154865 (E_RNA) where: Base-Base interactions energy: -48.754 where: short stacking energy: -43.662 Base-Backbone interact. energy: -0.667 local terms energy: -100.733522 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -3.823 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: 148 Temperature: 0.900000 Total energy: -567.204199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.204199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.204199 (E_RNA) where: Base-Base interactions energy: -403.803 where: short stacking energy: -149.913 Base-Backbone interact. energy: 2.252 local terms energy: -165.653743 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -555.886437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.886437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.886437 (E_RNA) where: Base-Base interactions energy: -370.739 where: short stacking energy: -163.903 Base-Backbone interact. energy: 0.042 local terms energy: -185.189006 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -50.279 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: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -518.608063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.608063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.608063 (E_RNA) where: Base-Base interactions energy: -350.446 where: short stacking energy: -145.613 Base-Backbone interact. energy: -0.437 local terms energy: -167.724673 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -42.256 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: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -490.163676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.163676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.163676 (E_RNA) where: Base-Base interactions energy: -331.993 where: short stacking energy: -126.777 Base-Backbone interact. energy: -0.072 local terms energy: -158.099431 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -36.038 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: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -410.312613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.312613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.312613 (E_RNA) where: Base-Base interactions energy: -276.972 where: short stacking energy: -130.176 Base-Backbone interact. energy: -0.975 local terms energy: -132.365201 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -25.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -486.444163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.444163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.444163 (E_RNA) where: Base-Base interactions energy: -326.876 where: short stacking energy: -140.287 Base-Backbone interact. energy: -0.179 local terms energy: -159.564131 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -21.548 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: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -384.898851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.898851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.898851 (E_RNA) where: Base-Base interactions energy: -260.700 where: short stacking energy: -105.478 Base-Backbone interact. energy: -0.031 local terms energy: -125.049839 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -20.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -287.964267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.964267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.964267 (E_RNA) where: Base-Base interactions energy: -168.761 where: short stacking energy: -68.809 Base-Backbone interact. energy: -0.555 local terms energy: -119.183225 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -8.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -158.025117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.025117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.025117 (E_RNA) where: Base-Base interactions energy: -51.084 where: short stacking energy: -37.693 Base-Backbone interact. energy: -0.179 local terms energy: -106.762219 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -5.757 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: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -154.741996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.741996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.741996 (E_RNA) where: Base-Base interactions energy: -66.484 where: short stacking energy: -44.305 Base-Backbone interact. energy: -2.075 local terms energy: -86.294475 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -3.424 tors. eta vs tors. theta energy: 8.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -578.552093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.552093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.552093 (E_RNA) where: Base-Base interactions energy: -410.668 where: short stacking energy: -151.626 Base-Backbone interact. energy: 0.444 local terms energy: -168.968244 where: bonds (distance) C4'-P energy: -34.108 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -531.572251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.572251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.572251 (E_RNA) where: Base-Base interactions energy: -365.148 where: short stacking energy: -148.249 Base-Backbone interact. energy: -0.747 local terms energy: -165.677000 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -44.186 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: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -537.832044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.832044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.832044 (E_RNA) where: Base-Base interactions energy: -369.631 where: short stacking energy: -163.477 Base-Backbone interact. energy: -0.263 local terms energy: -167.937893 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -54.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -489.395785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.395785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.395785 (E_RNA) where: Base-Base interactions energy: -326.457 where: short stacking energy: -134.873 Base-Backbone interact. energy: 1.718 local terms energy: -164.905538 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -40.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -434.587319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.587319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.587319 (E_RNA) where: Base-Base interactions energy: -287.240 where: short stacking energy: -124.804 Base-Backbone interact. energy: -0.163 local terms energy: -147.184425 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -34.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -492.511608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.511608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.511608 (E_RNA) where: Base-Base interactions energy: -332.891 where: short stacking energy: -157.423 Base-Backbone interact. energy: -0.030 local terms energy: -161.080121 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -52.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -403.858144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.858144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.858144 (E_RNA) where: Base-Base interactions energy: -272.359 where: short stacking energy: -112.447 Base-Backbone interact. energy: 0.009 local terms energy: -131.508024 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -19.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -323.476382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.476382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.476382 (E_RNA) where: Base-Base interactions energy: -213.235 where: short stacking energy: -107.016 Base-Backbone interact. energy: 0.188 local terms energy: -110.429120 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -25.170 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: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -186.122988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.122988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.122988 (E_RNA) where: Base-Base interactions energy: -76.904 where: short stacking energy: -71.495 Base-Backbone interact. energy: -2.012 local terms energy: -107.207477 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -21.570 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: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -143.699652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.699652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.699652 (E_RNA) where: Base-Base interactions energy: -54.781 where: short stacking energy: -47.025 Base-Backbone interact. energy: -0.668 local terms energy: -88.250680 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: 6.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -568.000843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.000843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.000843 (E_RNA) where: Base-Base interactions energy: -407.194 where: short stacking energy: -166.510 Base-Backbone interact. energy: 1.850 local terms energy: -162.742244 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -530.525424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.525424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.525424 (E_RNA) where: Base-Base interactions energy: -369.380 where: short stacking energy: -144.379 Base-Backbone interact. energy: -0.933 local terms energy: -160.211855 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -530.443729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.443729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.443729 (E_RNA) where: Base-Base interactions energy: -357.773 where: short stacking energy: -151.188 Base-Backbone interact. energy: 0.123 local terms energy: -173.687515 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -541.873650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.873650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.873650 (E_RNA) where: Base-Base interactions energy: -368.464 where: short stacking energy: -135.955 Base-Backbone interact. energy: -0.294 local terms energy: -173.115692 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -45.522 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: 150 Temperature: 1.100000 Total energy: -489.966091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.966091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.966091 (E_RNA) where: Base-Base interactions energy: -324.108 where: short stacking energy: -145.095 Base-Backbone interact. energy: -0.077 local terms energy: -166.905782 where: bonds (distance) C4'-P energy: -32.728 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -399.416657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.416657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.416657 (E_RNA) where: Base-Base interactions energy: -256.361 where: short stacking energy: -108.214 Base-Backbone interact. energy: 1.178 local terms energy: -144.233197 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -30.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -336.703605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.703605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.703605 (E_RNA) where: Base-Base interactions energy: -205.991 where: short stacking energy: -91.280 Base-Backbone interact. energy: -0.934 local terms energy: -129.777723 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -17.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -361.356148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.356148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.356148 (E_RNA) where: Base-Base interactions energy: -227.063 where: short stacking energy: -96.704 Base-Backbone interact. energy: 1.742 local terms energy: -136.035220 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -21.726 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: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -158.587649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.587649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.587649 (E_RNA) where: Base-Base interactions energy: -67.497 where: short stacking energy: -32.588 Base-Backbone interact. energy: -0.466 local terms energy: -90.624277 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -18.717 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: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -157.283866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.283866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.283866 (E_RNA) where: Base-Base interactions energy: -56.394 where: short stacking energy: -35.646 Base-Backbone interact. energy: -0.426 local terms energy: -100.464403 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: 4.535 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: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -560.461778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.461778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.461778 (E_RNA) where: Base-Base interactions energy: -407.808 where: short stacking energy: -153.781 Base-Backbone interact. energy: 1.631 local terms energy: -154.284196 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -16.745 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: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -523.400860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.400860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.400860 (E_RNA) where: Base-Base interactions energy: -353.059 where: short stacking energy: -147.685 Base-Backbone interact. energy: -1.279 local terms energy: -169.063094 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -482.189923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.189923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.189923 (E_RNA) where: Base-Base interactions energy: -329.470 where: short stacking energy: -138.502 Base-Backbone interact. energy: -0.768 local terms energy: -151.981601 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -538.871007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.871007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.871007 (E_RNA) where: Base-Base interactions energy: -358.027 where: short stacking energy: -153.355 Base-Backbone interact. energy: -0.619 local terms energy: -180.251886 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -483.077118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.077118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.077118 (E_RNA) where: Base-Base interactions energy: -322.773 where: short stacking energy: -140.068 Base-Backbone interact. energy: -0.555 local terms energy: -159.749568 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -393.043732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.043732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.043732 (E_RNA) where: Base-Base interactions energy: -253.828 where: short stacking energy: -117.964 Base-Backbone interact. energy: -0.137 local terms energy: -139.078312 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -28.355 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: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -380.493867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.493867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.493867 (E_RNA) where: Base-Base interactions energy: -245.468 where: short stacking energy: -111.356 Base-Backbone interact. energy: -0.448 local terms energy: -134.578007 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -23.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -352.788145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.788145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.788145 (E_RNA) where: Base-Base interactions energy: -223.485 where: short stacking energy: -107.422 Base-Backbone interact. energy: -0.154 local terms energy: -129.189886 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -23.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -158.245499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.245499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.245499 (E_RNA) where: Base-Base interactions energy: -69.983 where: short stacking energy: -51.782 Base-Backbone interact. energy: 2.210 local terms energy: -90.472919 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: 2.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -138.785386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.785386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.785386 (E_RNA) where: Base-Base interactions energy: -59.892 where: short stacking energy: -37.543 Base-Backbone interact. energy: -0.352 local terms energy: -82.659835 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: 13.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -573.026753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.026753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.026753 (E_RNA) where: Base-Base interactions energy: -415.710 where: short stacking energy: -157.829 Base-Backbone interact. energy: -0.456 local terms energy: -156.859957 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -20.404 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: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -515.784586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.784586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.784586 (E_RNA) where: Base-Base interactions energy: -352.862 where: short stacking energy: -150.128 Base-Backbone interact. energy: -0.323 local terms energy: -162.599602 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -42.624 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: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -550.522873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.522873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.522873 (E_RNA) where: Base-Base interactions energy: -378.624 where: short stacking energy: -158.442 Base-Backbone interact. energy: 0.830 local terms energy: -172.728708 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -53.440 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: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -491.366692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.366692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.366692 (E_RNA) where: Base-Base interactions energy: -331.451 where: short stacking energy: -128.662 Base-Backbone interact. energy: -1.126 local terms energy: -158.789985 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -482.195798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.195798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.195798 (E_RNA) where: Base-Base interactions energy: -324.117 where: short stacking energy: -139.520 Base-Backbone interact. energy: -0.558 local terms energy: -157.521069 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -44.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -383.636629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.636629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.636629 (E_RNA) where: Base-Base interactions energy: -237.060 where: short stacking energy: -106.443 Base-Backbone interact. energy: -0.775 local terms energy: -145.801758 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -20.943 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: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -381.728602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.728602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.728602 (E_RNA) where: Base-Base interactions energy: -245.835 where: short stacking energy: -113.104 Base-Backbone interact. energy: 4.162 local terms energy: -140.055662 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -20.681 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: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -363.020896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.020896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.020896 (E_RNA) where: Base-Base interactions energy: -245.596 where: short stacking energy: -107.951 Base-Backbone interact. energy: 1.637 local terms energy: -119.062044 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -23.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -161.135861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.135861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.135861 (E_RNA) where: Base-Base interactions energy: -57.881 where: short stacking energy: -40.981 Base-Backbone interact. energy: -1.613 local terms energy: -101.641649 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: 2.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -141.739106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.739106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.739106 (E_RNA) where: Base-Base interactions energy: -67.541 where: short stacking energy: -47.941 Base-Backbone interact. energy: -1.199 local terms energy: -73.304343 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: 11.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -557.474172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.474172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.474172 (E_RNA) where: Base-Base interactions energy: -374.601 where: short stacking energy: -147.444 Base-Backbone interact. energy: -0.834 local terms energy: -182.039247 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -32.695 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: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -544.900514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.900514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.900514 (E_RNA) where: Base-Base interactions energy: -355.604 where: short stacking energy: -154.235 Base-Backbone interact. energy: -0.064 local terms energy: -189.233021 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -54.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -511.537761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.537761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.537761 (E_RNA) where: Base-Base interactions energy: -340.369 where: short stacking energy: -153.626 Base-Backbone interact. energy: -0.424 local terms energy: -170.744657 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -479.620454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.620454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.620454 (E_RNA) where: Base-Base interactions energy: -317.077 where: short stacking energy: -126.885 Base-Backbone interact. energy: -0.586 local terms energy: -161.957786 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -19.021 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: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -487.974265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.974265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.974265 (E_RNA) where: Base-Base interactions energy: -321.752 where: short stacking energy: -131.143 Base-Backbone interact. energy: -0.020 local terms energy: -166.201790 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -386.971585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.971585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.971585 (E_RNA) where: Base-Base interactions energy: -246.040 where: short stacking energy: -105.259 Base-Backbone interact. energy: -0.424 local terms energy: -140.507425 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -37.476 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -23.951 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: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -414.135890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.135890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.135890 (E_RNA) where: Base-Base interactions energy: -284.083 where: short stacking energy: -118.779 Base-Backbone interact. energy: 0.217 local terms energy: -130.269425 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -29.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -345.324076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.324076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.324076 (E_RNA) where: Base-Base interactions energy: -218.474 where: short stacking energy: -82.743 Base-Backbone interact. energy: -0.618 local terms energy: -127.688620 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -12.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -175.699096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.699096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.699096 (E_RNA) where: Base-Base interactions energy: -74.995 where: short stacking energy: -50.804 Base-Backbone interact. energy: 0.351 local terms energy: -101.055185 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -1.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -141.967537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.967537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.967537 (E_RNA) where: Base-Base interactions energy: -52.049 where: short stacking energy: -48.606 Base-Backbone interact. energy: 1.890 local terms energy: -91.809306 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -36.337 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: 4.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -563.418697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.418697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.418697 (E_RNA) where: Base-Base interactions energy: -395.118 where: short stacking energy: -157.686 Base-Backbone interact. energy: -0.149 local terms energy: -168.152141 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -23.298 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: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -546.063303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.063303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.063303 (E_RNA) where: Base-Base interactions energy: -363.586 where: short stacking energy: -167.847 Base-Backbone interact. energy: -0.508 local terms energy: -181.969924 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -52.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -511.415591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.415591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.415591 (E_RNA) where: Base-Base interactions energy: -336.490 where: short stacking energy: -161.020 Base-Backbone interact. energy: -0.660 local terms energy: -174.265506 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -438.408272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.408272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.408272 (E_RNA) where: Base-Base interactions energy: -284.190 where: short stacking energy: -124.528 Base-Backbone interact. energy: -1.090 local terms energy: -153.128424 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -487.002757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.002757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.002757 (E_RNA) where: Base-Base interactions energy: -322.591 where: short stacking energy: -142.056 Base-Backbone interact. energy: -0.022 local terms energy: -164.390202 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -34.872 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -47.602 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: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -382.814346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.814346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.814346 (E_RNA) where: Base-Base interactions energy: -232.314 where: short stacking energy: -101.624 Base-Backbone interact. energy: -1.067 local terms energy: -149.432923 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -25.438 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: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -418.196463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.196463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.196463 (E_RNA) where: Base-Base interactions energy: -265.012 where: short stacking energy: -118.391 Base-Backbone interact. energy: -1.108 local terms energy: -152.147376 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -26.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -346.635309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.635309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.635309 (E_RNA) where: Base-Base interactions energy: -227.471 where: short stacking energy: -104.111 Base-Backbone interact. energy: -2.687 local terms energy: -116.476844 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -19.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -150.699650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.699650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.699650 (E_RNA) where: Base-Base interactions energy: -56.333 where: short stacking energy: -40.942 Base-Backbone interact. energy: -0.452 local terms energy: -93.914889 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -3.858 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: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -150.576334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.576334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.576334 (E_RNA) where: Base-Base interactions energy: -62.216 where: short stacking energy: -42.552 Base-Backbone interact. energy: 0.028 local terms energy: -88.388055 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: 4.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -563.058926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.058926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.058926 (E_RNA) where: Base-Base interactions energy: -391.093 where: short stacking energy: -161.699 Base-Backbone interact. energy: -0.688 local terms energy: -171.278278 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -48.709 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: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -516.948896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.948896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.948896 (E_RNA) where: Base-Base interactions energy: -335.953 where: short stacking energy: -157.267 Base-Backbone interact. energy: -0.718 local terms energy: -180.548270 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -544.096067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.096067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.096067 (E_RNA) where: Base-Base interactions energy: -376.638 where: short stacking energy: -163.875 Base-Backbone interact. energy: 0.003 local terms energy: -167.461647 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -50.761 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: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -517.352946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.352946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.352946 (E_RNA) where: Base-Base interactions energy: -366.645 where: short stacking energy: -148.986 Base-Backbone interact. energy: -0.255 local terms energy: -150.453024 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -450.534161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.534161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.534161 (E_RNA) where: Base-Base interactions energy: -304.831 where: short stacking energy: -124.820 Base-Backbone interact. energy: -0.239 local terms energy: -145.464135 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -28.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -426.704189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.704189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.704189 (E_RNA) where: Base-Base interactions energy: -278.922 where: short stacking energy: -112.458 Base-Backbone interact. energy: -0.712 local terms energy: -147.069780 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -28.918 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: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -363.617442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.617442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.617442 (E_RNA) where: Base-Base interactions energy: -232.578 where: short stacking energy: -97.532 Base-Backbone interact. energy: 0.054 local terms energy: -131.093059 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -16.529 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: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -374.439351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.439351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.439351 (E_RNA) where: Base-Base interactions energy: -240.534 where: short stacking energy: -98.333 Base-Backbone interact. energy: 0.053 local terms energy: -133.958631 where: bonds (distance) C4'-P energy: -34.896 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -21.037 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: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -156.376580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.376580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.376580 (E_RNA) where: Base-Base interactions energy: -69.766 where: short stacking energy: -38.198 Base-Backbone interact. energy: -0.500 local terms energy: -86.110067 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: 6.937 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: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -173.016178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.016178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.016178 (E_RNA) where: Base-Base interactions energy: -63.098 where: short stacking energy: -53.802 Base-Backbone interact. energy: -0.520 local terms energy: -109.397871 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: 3.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -557.656035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.656035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.656035 (E_RNA) where: Base-Base interactions energy: -399.453 where: short stacking energy: -163.083 Base-Backbone interact. energy: -0.396 local terms energy: -157.806810 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -494.580985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.580985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.580985 (E_RNA) where: Base-Base interactions energy: -315.965 where: short stacking energy: -149.367 Base-Backbone interact. energy: -0.814 local terms energy: -177.801638 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -549.418483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.418483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.418483 (E_RNA) where: Base-Base interactions energy: -375.646 where: short stacking energy: -170.091 Base-Backbone interact. energy: -0.008 local terms energy: -173.763911 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -52.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -516.574182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.574182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.574182 (E_RNA) where: Base-Base interactions energy: -354.018 where: short stacking energy: -145.763 Base-Backbone interact. energy: -0.702 local terms energy: -161.855069 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -471.673749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.673749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.673749 (E_RNA) where: Base-Base interactions energy: -318.876 where: short stacking energy: -125.584 Base-Backbone interact. energy: -0.517 local terms energy: -152.280636 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -18.452 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: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -432.098855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.098855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.098855 (E_RNA) where: Base-Base interactions energy: -295.034 where: short stacking energy: -116.302 Base-Backbone interact. energy: -0.342 local terms energy: -136.722772 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -398.818795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.818795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.818795 (E_RNA) where: Base-Base interactions energy: -272.621 where: short stacking energy: -115.983 Base-Backbone interact. energy: 1.802 local terms energy: -128.000331 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -13.307 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: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -334.110367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.110367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.110367 (E_RNA) where: Base-Base interactions energy: -217.108 where: short stacking energy: -82.560 Base-Backbone interact. energy: -0.252 local terms energy: -116.750443 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -14.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -156.399420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.399420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.399420 (E_RNA) where: Base-Base interactions energy: -41.086 where: short stacking energy: -36.198 Base-Backbone interact. energy: 0.418 local terms energy: -115.732011 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -4.657 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: 156 Temperature: 1.350000 Total energy: -142.594770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.594770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.594770 (E_RNA) where: Base-Base interactions energy: -51.611 where: short stacking energy: -39.677 Base-Backbone interact. energy: -0.176 local terms energy: -90.807410 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: 4.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -553.839650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.839650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.839650 (E_RNA) where: Base-Base interactions energy: -377.526 where: short stacking energy: -152.528 Base-Backbone interact. energy: -0.193 local terms energy: -176.120467 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -568.904977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.904977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.904977 (E_RNA) where: Base-Base interactions energy: -390.843 where: short stacking energy: -166.296 Base-Backbone interact. energy: -0.102 local terms energy: -177.959971 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -53.743 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: 157 Temperature: 1.000000 Total energy: -491.640214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.640214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.640214 (E_RNA) where: Base-Base interactions energy: -330.166 where: short stacking energy: -142.596 Base-Backbone interact. energy: -0.473 local terms energy: -161.001628 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -24.199 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: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -484.873340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.873340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.873340 (E_RNA) where: Base-Base interactions energy: -331.449 where: short stacking energy: -129.236 Base-Backbone interact. energy: -0.528 local terms energy: -154.876498 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.980 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -498.477451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.477451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.477451 (E_RNA) where: Base-Base interactions energy: -341.329 where: short stacking energy: -149.830 Base-Backbone interact. energy: -0.004 local terms energy: -157.638684 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -402.186360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.186360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.186360 (E_RNA) where: Base-Base interactions energy: -261.007 where: short stacking energy: -112.885 Base-Backbone interact. energy: -0.266 local terms energy: -140.913227 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -26.893 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: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -428.385469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.385469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.385469 (E_RNA) where: Base-Base interactions energy: -283.280 where: short stacking energy: -117.880 Base-Backbone interact. energy: -0.892 local terms energy: -144.214044 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -27.057 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: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -339.654207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.654207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.654207 (E_RNA) where: Base-Base interactions energy: -207.795 where: short stacking energy: -88.907 Base-Backbone interact. energy: -0.999 local terms energy: -130.859821 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -17.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -161.529000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.529000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.529000 (E_RNA) where: Base-Base interactions energy: -78.766 where: short stacking energy: -43.528 Base-Backbone interact. energy: -2.023 local terms energy: -80.740890 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: 14.795 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: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -154.920384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.920384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.920384 (E_RNA) where: Base-Base interactions energy: -46.894 where: short stacking energy: -46.031 Base-Backbone interact. energy: 0.210 local terms energy: -108.236341 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -37.143 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: 5.679 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: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -564.484772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.484772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.484772 (E_RNA) where: Base-Base interactions energy: -378.564 where: short stacking energy: -167.804 Base-Backbone interact. energy: -0.904 local terms energy: -185.660503 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -55.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -549.030734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.030734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.030734 (E_RNA) where: Base-Base interactions energy: -385.211 where: short stacking energy: -144.883 Base-Backbone interact. energy: -0.299 local terms energy: -163.520075 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -46.638 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: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -508.269672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.269672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.269672 (E_RNA) where: Base-Base interactions energy: -332.661 where: short stacking energy: -135.137 Base-Backbone interact. energy: -0.526 local terms energy: -175.082559 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -35.555 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -43.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -478.488044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.488044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.488044 (E_RNA) where: Base-Base interactions energy: -327.950 where: short stacking energy: -147.901 Base-Backbone interact. energy: -0.393 local terms energy: -150.145177 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -496.219504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.219504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.219504 (E_RNA) where: Base-Base interactions energy: -330.979 where: short stacking energy: -132.122 Base-Backbone interact. energy: -0.143 local terms energy: -165.097107 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -406.097783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.097783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.097783 (E_RNA) where: Base-Base interactions energy: -270.732 where: short stacking energy: -122.651 Base-Backbone interact. energy: -0.892 local terms energy: -134.473931 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -30.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -329.415167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.415167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.415167 (E_RNA) where: Base-Base interactions energy: -210.112 where: short stacking energy: -101.775 Base-Backbone interact. energy: -0.718 local terms energy: -118.585500 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -17.652 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: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -424.942373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.942373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.942373 (E_RNA) where: Base-Base interactions energy: -306.139 where: short stacking energy: -120.766 Base-Backbone interact. energy: 1.127 local terms energy: -119.930907 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -25.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -170.270476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.270476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.270476 (E_RNA) where: Base-Base interactions energy: -74.656 where: short stacking energy: -55.010 Base-Backbone interact. energy: 2.017 local terms energy: -97.631737 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -3.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -141.077181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.077181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.077181 (E_RNA) where: Base-Base interactions energy: -56.096 where: short stacking energy: -38.156 Base-Backbone interact. energy: -0.739 local terms energy: -84.241918 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: 3.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -583.104974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.104974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.104974 (E_RNA) where: Base-Base interactions energy: -397.632 where: short stacking energy: -153.051 Base-Backbone interact. energy: -0.016 local terms energy: -185.457074 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -51.744 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: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -549.570008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.570008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.570008 (E_RNA) where: Base-Base interactions energy: -384.198 where: short stacking energy: -157.779 Base-Backbone interact. energy: -1.484 local terms energy: -163.887320 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -512.538655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.538655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.538655 (E_RNA) where: Base-Base interactions energy: -356.172 where: short stacking energy: -157.276 Base-Backbone interact. energy: -0.255 local terms energy: -156.110953 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -34.513 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -504.167334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.167334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.167334 (E_RNA) where: Base-Base interactions energy: -332.876 where: short stacking energy: -149.198 Base-Backbone interact. energy: -0.088 local terms energy: -171.203244 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -42.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -469.642500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.642500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.642500 (E_RNA) where: Base-Base interactions energy: -306.451 where: short stacking energy: -133.965 Base-Backbone interact. energy: -0.974 local terms energy: -162.217387 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -36.727 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -41.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -399.579974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.579974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.579974 (E_RNA) where: Base-Base interactions energy: -253.399 where: short stacking energy: -99.807 Base-Backbone interact. energy: -0.826 local terms energy: -145.355109 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -27.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -339.479723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.479723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.479723 (E_RNA) where: Base-Base interactions energy: -211.330 where: short stacking energy: -90.831 Base-Backbone interact. energy: -0.324 local terms energy: -127.825427 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -38.380 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -19.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -438.624327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.624327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.624327 (E_RNA) where: Base-Base interactions energy: -300.065 where: short stacking energy: -110.284 Base-Backbone interact. energy: 0.581 local terms energy: -139.140124 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -26.445 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: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -171.167725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.167725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.167725 (E_RNA) where: Base-Base interactions energy: -76.881 where: short stacking energy: -48.668 Base-Backbone interact. energy: 0.536 local terms energy: -94.823150 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -4.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -133.557964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.557964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.557964 (E_RNA) where: Base-Base interactions energy: -46.060 where: short stacking energy: -28.383 Base-Backbone interact. energy: 6.742 local terms energy: -94.240028 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -34.297 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: 8.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -578.678982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.678982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.678982 (E_RNA) where: Base-Base interactions energy: -390.403 where: short stacking energy: -167.198 Base-Backbone interact. energy: 0.087 local terms energy: -188.362809 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -53.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -552.714039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.714039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.714039 (E_RNA) where: Base-Base interactions energy: -371.602 where: short stacking energy: -152.743 Base-Backbone interact. energy: 0.418 local terms energy: -181.530073 where: bonds (distance) C4'-P energy: -36.559 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -505.099996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.099996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.099996 (E_RNA) where: Base-Base interactions energy: -338.699 where: short stacking energy: -129.216 Base-Backbone interact. energy: -0.151 local terms energy: -166.249888 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -496.955548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.955548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.955548 (E_RNA) where: Base-Base interactions energy: -329.324 where: short stacking energy: -148.589 Base-Backbone interact. energy: 0.537 local terms energy: -168.168445 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -448.013393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.013393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.013393 (E_RNA) where: Base-Base interactions energy: -287.076 where: short stacking energy: -126.859 Base-Backbone interact. energy: -0.422 local terms energy: -160.515546 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -395.768076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.768076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.768076 (E_RNA) where: Base-Base interactions energy: -257.395 where: short stacking energy: -111.265 Base-Backbone interact. energy: -0.071 local terms energy: -138.302576 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -28.159 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: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -449.746549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.746549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.746549 (E_RNA) where: Base-Base interactions energy: -319.066 where: short stacking energy: -135.648 Base-Backbone interact. energy: -0.081 local terms energy: -130.599050 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -325.937578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.937578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.937578 (E_RNA) where: Base-Base interactions energy: -209.832 where: short stacking energy: -95.789 Base-Backbone interact. energy: -0.398 local terms energy: -116.481823 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -20.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -194.140315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.140315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.140315 (E_RNA) where: Base-Base interactions energy: -83.381 where: short stacking energy: -40.206 Base-Backbone interact. energy: -0.063 local terms energy: -110.697017 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: 2.117 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: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -165.125042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.125042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.125042 (E_RNA) where: Base-Base interactions energy: -58.358 where: short stacking energy: -51.240 Base-Backbone interact. energy: 0.542 local terms energy: -107.308398 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -13.928 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: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -585.029166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.029166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.029166 (E_RNA) where: Base-Base interactions energy: -391.160 where: short stacking energy: -182.862 Base-Backbone interact. energy: -0.422 local terms energy: -193.447916 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -57.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -553.771354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.771354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.771354 (E_RNA) where: Base-Base interactions energy: -389.989 where: short stacking energy: -157.018 Base-Backbone interact. energy: -0.160 local terms energy: -163.622740 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -24.248 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: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -497.702396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.702396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.702396 (E_RNA) where: Base-Base interactions energy: -339.121 where: short stacking energy: -139.419 Base-Backbone interact. energy: -0.506 local terms energy: -158.075840 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -480.873462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.873462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.873462 (E_RNA) where: Base-Base interactions energy: -323.556 where: short stacking energy: -140.924 Base-Backbone interact. energy: 4.386 local terms energy: -161.703382 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -464.637530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.637530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.637530 (E_RNA) where: Base-Base interactions energy: -309.121 where: short stacking energy: -129.308 Base-Backbone interact. energy: -0.650 local terms energy: -154.866320 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -418.301155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.301155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.301155 (E_RNA) where: Base-Base interactions energy: -265.616 where: short stacking energy: -123.968 Base-Backbone interact. energy: -0.125 local terms energy: -152.560315 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -395.129694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.129694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.129694 (E_RNA) where: Base-Base interactions energy: -253.543 where: short stacking energy: -114.114 Base-Backbone interact. energy: -0.785 local terms energy: -140.802040 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -18.476 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: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -284.660120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.660120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.660120 (E_RNA) where: Base-Base interactions energy: -176.072 where: short stacking energy: -73.388 Base-Backbone interact. energy: 2.559 local terms energy: -111.146701 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -10.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -243.710258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.710258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.710258 (E_RNA) where: Base-Base interactions energy: -130.948 where: short stacking energy: -57.007 Base-Backbone interact. energy: -0.583 local terms energy: -112.178977 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -16.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -181.747797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.747797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.747797 (E_RNA) where: Base-Base interactions energy: -89.141 where: short stacking energy: -62.779 Base-Backbone interact. energy: -0.465 local terms energy: -92.141468 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -6.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -574.380877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.380877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.380877 (E_RNA) where: Base-Base interactions energy: -393.519 where: short stacking energy: -178.770 Base-Backbone interact. energy: -0.681 local terms energy: -180.181426 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -53.985 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: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -574.034045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.034045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.034045 (E_RNA) where: Base-Base interactions energy: -413.297 where: short stacking energy: -156.445 Base-Backbone interact. energy: -0.845 local terms energy: -160.011478 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -44.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -519.452288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.452288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.452288 (E_RNA) where: Base-Base interactions energy: -344.612 where: short stacking energy: -158.455 Base-Backbone interact. energy: -0.641 local terms energy: -174.199561 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -51.354 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: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -487.493738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.493738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.493738 (E_RNA) where: Base-Base interactions energy: -334.874 where: short stacking energy: -133.392 Base-Backbone interact. energy: -0.136 local terms energy: -152.484183 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -40.978 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: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -470.307159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.307159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.307159 (E_RNA) where: Base-Base interactions energy: -296.904 where: short stacking energy: -130.076 Base-Backbone interact. energy: 0.819 local terms energy: -174.222311 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -43.504 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: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -404.853822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.853822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.853822 (E_RNA) where: Base-Base interactions energy: -269.295 where: short stacking energy: -117.253 Base-Backbone interact. energy: -0.156 local terms energy: -135.402819 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -32.479 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: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -413.239636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.239636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.239636 (E_RNA) where: Base-Base interactions energy: -280.798 where: short stacking energy: -120.293 Base-Backbone interact. energy: 1.105 local terms energy: -133.546395 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -29.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -264.790053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.790053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.790053 (E_RNA) where: Base-Base interactions energy: -158.337 where: short stacking energy: -78.239 Base-Backbone interact. energy: -0.685 local terms energy: -105.768332 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -11.143 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: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -253.803064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.803064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.803064 (E_RNA) where: Base-Base interactions energy: -131.476 where: short stacking energy: -75.725 Base-Backbone interact. energy: -1.526 local terms energy: -121.225363 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -13.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -151.751527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.751527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.751527 (E_RNA) where: Base-Base interactions energy: -58.547 where: short stacking energy: -37.630 Base-Backbone interact. energy: -0.598 local terms energy: -92.606670 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -15.294 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: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -576.180411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.180411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.180411 (E_RNA) where: Base-Base interactions energy: -382.663 where: short stacking energy: -174.295 Base-Backbone interact. energy: -0.001 local terms energy: -193.515698 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -57.712 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: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -536.171142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.171142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.171142 (E_RNA) where: Base-Base interactions energy: -371.051 where: short stacking energy: -154.712 Base-Backbone interact. energy: -0.294 local terms energy: -164.825278 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -44.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -547.219391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.219391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.219391 (E_RNA) where: Base-Base interactions energy: -386.615 where: short stacking energy: -144.110 Base-Backbone interact. energy: -1.170 local terms energy: -159.539337 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -492.673231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.673231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.673231 (E_RNA) where: Base-Base interactions energy: -335.634 where: short stacking energy: -143.061 Base-Backbone interact. energy: -0.190 local terms energy: -157.865221 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -441.990506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.990506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.990506 (E_RNA) where: Base-Base interactions energy: -295.043 where: short stacking energy: -120.875 Base-Backbone interact. energy: -0.752 local terms energy: -146.195605 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -31.688 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: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -407.779355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.779355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.779355 (E_RNA) where: Base-Base interactions energy: -268.674 where: short stacking energy: -111.809 Base-Backbone interact. energy: -0.642 local terms energy: -139.153537 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -36.388 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -364.646268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.646268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.646268 (E_RNA) where: Base-Base interactions energy: -246.206 where: short stacking energy: -98.770 Base-Backbone interact. energy: -0.423 local terms energy: -118.017028 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -22.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -281.359580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.359580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.359580 (E_RNA) where: Base-Base interactions energy: -174.326 where: short stacking energy: -90.559 Base-Backbone interact. energy: -0.916 local terms energy: -106.118194 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -13.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -267.610033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.610033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.610033 (E_RNA) where: Base-Base interactions energy: -141.192 where: short stacking energy: -74.265 Base-Backbone interact. energy: -0.651 local terms energy: -125.767691 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -18.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -152.111198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.111198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.111198 (E_RNA) where: Base-Base interactions energy: -55.977 where: short stacking energy: -18.071 Base-Backbone interact. energy: 0.601 local terms energy: -96.908449 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: 4.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -577.195455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.195455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.195455 (E_RNA) where: Base-Base interactions energy: -387.905 where: short stacking energy: -189.674 Base-Backbone interact. energy: -0.044 local terms energy: -189.943862 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -58.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -529.934806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.934806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.934806 (E_RNA) where: Base-Base interactions energy: -351.890 where: short stacking energy: -150.746 Base-Backbone interact. energy: -1.175 local terms energy: -176.870101 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -49.279 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: 164 Temperature: 1.000000 Total energy: -549.446831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.446831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.446831 (E_RNA) where: Base-Base interactions energy: -391.774 where: short stacking energy: -142.317 Base-Backbone interact. energy: 0.773 local terms energy: -158.445951 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -20.042 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: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -485.140970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.140970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.140970 (E_RNA) where: Base-Base interactions energy: -315.501 where: short stacking energy: -132.793 Base-Backbone interact. energy: 0.906 local terms energy: -170.545938 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -41.251 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: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -438.346059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.346059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.346059 (E_RNA) where: Base-Base interactions energy: -298.471 where: short stacking energy: -132.072 Base-Backbone interact. energy: -0.594 local terms energy: -139.281126 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -34.171 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -20.081 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: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -454.027996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.027996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.027996 (E_RNA) where: Base-Base interactions energy: -290.385 where: short stacking energy: -126.124 Base-Backbone interact. energy: -0.289 local terms energy: -163.354345 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -38.019 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: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -366.924096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.924096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.924096 (E_RNA) where: Base-Base interactions energy: -240.285 where: short stacking energy: -103.092 Base-Backbone interact. energy: -0.508 local terms energy: -126.130652 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -23.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -241.654770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.654770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.654770 (E_RNA) where: Base-Base interactions energy: -139.402 where: short stacking energy: -55.323 Base-Backbone interact. energy: -2.029 local terms energy: -100.780479 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -0.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -240.861717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.861717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.861717 (E_RNA) where: Base-Base interactions energy: -136.073 where: short stacking energy: -68.879 Base-Backbone interact. energy: -0.809 local terms energy: -104.587415 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -5.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -152.847248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.847248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.847248 (E_RNA) where: Base-Base interactions energy: -66.302 where: short stacking energy: -40.136 Base-Backbone interact. energy: 3.521 local terms energy: -90.066652 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: 2.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -561.208513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.208513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.208513 (E_RNA) where: Base-Base interactions energy: -382.414 where: short stacking energy: -170.229 Base-Backbone interact. energy: -0.007 local terms energy: -179.768965 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -54.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -535.765858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.765858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.765858 (E_RNA) where: Base-Base interactions energy: -351.332 where: short stacking energy: -162.749 Base-Backbone interact. energy: -0.447 local terms energy: -183.987592 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -40.745 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -552.211463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.211463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.211463 (E_RNA) where: Base-Base interactions energy: -401.755 where: short stacking energy: -159.176 Base-Backbone interact. energy: 0.289 local terms energy: -150.745541 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -41.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -484.652567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.652567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.652567 (E_RNA) where: Base-Base interactions energy: -328.527 where: short stacking energy: -142.374 Base-Backbone interact. energy: -0.298 local terms energy: -155.827164 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -450.282914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.282914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.282914 (E_RNA) where: Base-Base interactions energy: -302.279 where: short stacking energy: -141.626 Base-Backbone interact. energy: -0.086 local terms energy: -147.917990 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -437.743554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.743554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.743554 (E_RNA) where: Base-Base interactions energy: -291.931 where: short stacking energy: -131.895 Base-Backbone interact. energy: -0.420 local terms energy: -145.392490 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -385.202983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.202983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.202983 (E_RNA) where: Base-Base interactions energy: -236.531 where: short stacking energy: -103.397 Base-Backbone interact. energy: -0.358 local terms energy: -148.313365 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -23.388 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: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -269.599709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.599709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.599709 (E_RNA) where: Base-Base interactions energy: -137.634 where: short stacking energy: -63.897 Base-Backbone interact. energy: 1.288 local terms energy: -133.253401 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -18.174 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: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -235.473420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.473420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.473420 (E_RNA) where: Base-Base interactions energy: -137.423 where: short stacking energy: -73.782 Base-Backbone interact. energy: -1.443 local terms energy: -96.607612 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -4.657 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: 165 Temperature: 1.350000 Total energy: -144.709214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.709214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.709214 (E_RNA) where: Base-Base interactions energy: -58.410 where: short stacking energy: -50.159 Base-Backbone interact. energy: -0.263 local terms energy: -86.036652 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: 3.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -572.332717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.332717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.332717 (E_RNA) where: Base-Base interactions energy: -390.915 where: short stacking energy: -166.965 Base-Backbone interact. energy: -0.675 local terms energy: -181.284376 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -548.072947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.072947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.072947 (E_RNA) where: Base-Base interactions energy: -378.697 where: short stacking energy: -165.712 Base-Backbone interact. energy: -0.653 local terms energy: -168.722642 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -55.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -555.135415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.135415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.135415 (E_RNA) where: Base-Base interactions energy: -396.842 where: short stacking energy: -154.019 Base-Backbone interact. energy: -0.749 local terms energy: -157.544101 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -37.501 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: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -484.411902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.411902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.411902 (E_RNA) where: Base-Base interactions energy: -325.906 where: short stacking energy: -136.335 Base-Backbone interact. energy: -0.142 local terms energy: -158.693775 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -24.541 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: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -474.588197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.588197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.588197 (E_RNA) where: Base-Base interactions energy: -318.690 where: short stacking energy: -141.983 Base-Backbone interact. energy: -1.009 local terms energy: -154.889118 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -454.987532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.987532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.987532 (E_RNA) where: Base-Base interactions energy: -299.016 where: short stacking energy: -138.855 Base-Backbone interact. energy: 0.351 local terms energy: -157.418109 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -378.945025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.945025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.945025 (E_RNA) where: Base-Base interactions energy: -244.036 where: short stacking energy: -101.003 Base-Backbone interact. energy: 0.262 local terms energy: -135.171227 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -20.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -211.710340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.710340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.710340 (E_RNA) where: Base-Base interactions energy: -102.292 where: short stacking energy: -63.449 Base-Backbone interact. energy: -0.065 local terms energy: -109.352703 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -5.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -240.552191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.552191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.552191 (E_RNA) where: Base-Base interactions energy: -121.134 where: short stacking energy: -72.163 Base-Backbone interact. energy: -0.278 local terms energy: -119.140382 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -9.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -150.842932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.842932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.842932 (E_RNA) where: Base-Base interactions energy: -53.085 where: short stacking energy: -42.018 Base-Backbone interact. energy: 2.480 local terms energy: -100.238421 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -5.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -571.484755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.484755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.484755 (E_RNA) where: Base-Base interactions energy: -384.874 where: short stacking energy: -165.035 Base-Backbone interact. energy: -0.040 local terms energy: -186.571353 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -551.772982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.772982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.772982 (E_RNA) where: Base-Base interactions energy: -372.290 where: short stacking energy: -151.642 Base-Backbone interact. energy: -0.583 local terms energy: -178.900176 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -54.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -554.966237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.966237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.966237 (E_RNA) where: Base-Base interactions energy: -386.570 where: short stacking energy: -144.423 Base-Backbone interact. energy: 0.528 local terms energy: -168.924557 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -478.389323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.389323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.389323 (E_RNA) where: Base-Base interactions energy: -324.873 where: short stacking energy: -142.054 Base-Backbone interact. energy: -1.154 local terms energy: -152.362551 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -37.948 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: 167 Temperature: 1.100000 Total energy: -481.964022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.964022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.964022 (E_RNA) where: Base-Base interactions energy: -322.949 where: short stacking energy: -137.044 Base-Backbone interact. energy: -1.205 local terms energy: -158.161374 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -33.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -412.811471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.811471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.811471 (E_RNA) where: Base-Base interactions energy: -275.095 where: short stacking energy: -119.709 Base-Backbone interact. energy: -1.339 local terms energy: -136.376778 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -6.897 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: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -412.072095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.072095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.072095 (E_RNA) where: Base-Base interactions energy: -269.492 where: short stacking energy: -116.419 Base-Backbone interact. energy: -0.609 local terms energy: -141.971670 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -26.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -225.769978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.769978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.769978 (E_RNA) where: Base-Base interactions energy: -109.732 where: short stacking energy: -72.446 Base-Backbone interact. energy: -0.323 local terms energy: -115.715248 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -19.210 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: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -242.323471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.323471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.323471 (E_RNA) where: Base-Base interactions energy: -133.213 where: short stacking energy: -67.547 Base-Backbone interact. energy: -0.201 local terms energy: -108.909650 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -15.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -144.340025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.340025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.340025 (E_RNA) where: Base-Base interactions energy: -44.887 where: short stacking energy: -44.689 Base-Backbone interact. energy: -0.468 local terms energy: -98.985111 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: 8.631 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: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -575.275846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.275846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.275846 (E_RNA) where: Base-Base interactions energy: -397.038 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.325 local terms energy: -177.912201 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -543.431105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.431105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.431105 (E_RNA) where: Base-Base interactions energy: -362.269 where: short stacking energy: -156.533 Base-Backbone interact. energy: -0.117 local terms energy: -181.070457 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -552.495860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.495860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.495860 (E_RNA) where: Base-Base interactions energy: -393.363 where: short stacking energy: -150.546 Base-Backbone interact. energy: -0.813 local terms energy: -158.320532 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -39.213 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: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -479.949559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.949559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.949559 (E_RNA) where: Base-Base interactions energy: -315.777 where: short stacking energy: -138.626 Base-Backbone interact. energy: -0.225 local terms energy: -163.947869 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -36.169 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -496.476992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.476992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.476992 (E_RNA) where: Base-Base interactions energy: -331.905 where: short stacking energy: -146.419 Base-Backbone interact. energy: -0.828 local terms energy: -163.952471 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -43.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -423.704635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.704635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.704635 (E_RNA) where: Base-Base interactions energy: -271.080 where: short stacking energy: -117.428 Base-Backbone interact. energy: 1.250 local terms energy: -153.874807 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -421.975033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.975033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.975033 (E_RNA) where: Base-Base interactions energy: -271.981 where: short stacking energy: -114.997 Base-Backbone interact. energy: -1.297 local terms energy: -148.696496 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -22.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -223.980896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.980896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.980896 (E_RNA) where: Base-Base interactions energy: -105.652 where: short stacking energy: -58.479 Base-Backbone interact. energy: -0.351 local terms energy: -117.977738 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -5.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -247.202438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.202438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.202438 (E_RNA) where: Base-Base interactions energy: -142.749 where: short stacking energy: -63.040 Base-Backbone interact. energy: -1.383 local terms energy: -103.071260 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -3.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -189.128979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.128979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.128979 (E_RNA) where: Base-Base interactions energy: -101.876 where: short stacking energy: -62.880 Base-Backbone interact. energy: 2.372 local terms energy: -89.625112 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -7.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -581.444074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.444074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.444074 (E_RNA) where: Base-Base interactions energy: -393.395 where: short stacking energy: -172.627 Base-Backbone interact. energy: -0.260 local terms energy: -187.789145 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -58.535 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: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -554.903676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.903676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.903676 (E_RNA) where: Base-Base interactions energy: -381.954 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.368 local terms energy: -172.581883 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -533.635799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.635799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.635799 (E_RNA) where: Base-Base interactions energy: -358.982 where: short stacking energy: -154.735 Base-Backbone interact. energy: -0.353 local terms energy: -174.300051 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -52.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -496.741291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.741291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.741291 (E_RNA) where: Base-Base interactions energy: -338.447 where: short stacking energy: -141.054 Base-Backbone interact. energy: -1.428 local terms energy: -156.866335 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -469.813058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.813058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.813058 (E_RNA) where: Base-Base interactions energy: -310.966 where: short stacking energy: -135.887 Base-Backbone interact. energy: 0.347 local terms energy: -159.194930 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -35.837 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: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -417.216932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.216932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.216932 (E_RNA) where: Base-Base interactions energy: -269.466 where: short stacking energy: -120.858 Base-Backbone interact. energy: -0.272 local terms energy: -147.478871 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -25.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -376.908076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.908076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.908076 (E_RNA) where: Base-Base interactions energy: -252.810 where: short stacking energy: -108.552 Base-Backbone interact. energy: -0.264 local terms energy: -125.717251 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.883 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -292.003798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.003798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.003798 (E_RNA) where: Base-Base interactions energy: -176.373 where: short stacking energy: -84.926 Base-Backbone interact. energy: -0.820 local terms energy: -114.811326 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -19.218 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: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -200.045375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.045375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.045375 (E_RNA) where: Base-Base interactions energy: -94.932 where: short stacking energy: -46.670 Base-Backbone interact. energy: 3.598 local terms energy: -108.711327 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -1.262 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: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -160.475664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.475664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.475664 (E_RNA) where: Base-Base interactions energy: -67.739 where: short stacking energy: -49.817 Base-Backbone interact. energy: -0.191 local terms energy: -92.647620 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: 1.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -574.931438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.931438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.931438 (E_RNA) where: Base-Base interactions energy: -386.959 where: short stacking energy: -174.968 Base-Backbone interact. energy: -0.274 local terms energy: -188.023964 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -55.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -548.107895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.107895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.107895 (E_RNA) where: Base-Base interactions energy: -386.665 where: short stacking energy: -152.342 Base-Backbone interact. energy: -1.272 local terms energy: -160.170309 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -527.589655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.589655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.589655 (E_RNA) where: Base-Base interactions energy: -366.434 where: short stacking energy: -145.839 Base-Backbone interact. energy: -0.746 local terms energy: -160.409937 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -498.162510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.162510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.162510 (E_RNA) where: Base-Base interactions energy: -326.592 where: short stacking energy: -147.348 Base-Backbone interact. energy: -0.191 local terms energy: -171.379696 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -455.958061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.958061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.958061 (E_RNA) where: Base-Base interactions energy: -316.945 where: short stacking energy: -144.376 Base-Backbone interact. energy: -0.221 local terms energy: -138.792247 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -19.514 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: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -401.318594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.318594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.318594 (E_RNA) where: Base-Base interactions energy: -257.216 where: short stacking energy: -104.120 Base-Backbone interact. energy: -0.774 local terms energy: -143.480054 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -22.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -406.449643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.449643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.449643 (E_RNA) where: Base-Base interactions energy: -281.427 where: short stacking energy: -98.916 Base-Backbone interact. energy: -0.263 local terms energy: -124.760313 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -23.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -247.027690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.027690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.027690 (E_RNA) where: Base-Base interactions energy: -143.674 where: short stacking energy: -61.286 Base-Backbone interact. energy: -0.980 local terms energy: -102.373864 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -9.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -196.164714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.164714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.164714 (E_RNA) where: Base-Base interactions energy: -87.915 where: short stacking energy: -53.974 Base-Backbone interact. energy: -0.588 local terms energy: -107.662450 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: 1.163 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: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -152.156650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.156650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.156650 (E_RNA) where: Base-Base interactions energy: -58.896 where: short stacking energy: -48.980 Base-Backbone interact. energy: 5.591 local terms energy: -98.851511 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: 4.855 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: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -579.534026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.534026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.534026 (E_RNA) where: Base-Base interactions energy: -388.040 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.520 local terms energy: -190.974094 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -37.846 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -54.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -550.895731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.895731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.895731 (E_RNA) where: Base-Base interactions energy: -393.754 where: short stacking energy: -157.639 Base-Backbone interact. energy: -0.482 local terms energy: -156.660346 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -505.565446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.565446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.565446 (E_RNA) where: Base-Base interactions energy: -335.238 where: short stacking energy: -140.357 Base-Backbone interact. energy: -0.432 local terms energy: -169.895466 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -46.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -510.518007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.518007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.518007 (E_RNA) where: Base-Base interactions energy: -331.449 where: short stacking energy: -139.952 Base-Backbone interact. energy: -0.224 local terms energy: -178.844486 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -462.878312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.878312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.878312 (E_RNA) where: Base-Base interactions energy: -309.181 where: short stacking energy: -131.221 Base-Backbone interact. energy: -0.117 local terms energy: -153.580693 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -401.538704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.538704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.538704 (E_RNA) where: Base-Base interactions energy: -257.213 where: short stacking energy: -117.579 Base-Backbone interact. energy: -1.430 local terms energy: -143.835007 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -24.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -417.595253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.595253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.595253 (E_RNA) where: Base-Base interactions energy: -282.230 where: short stacking energy: -124.385 Base-Backbone interact. energy: -0.189 local terms energy: -135.524171 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -171.230737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.230737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.230737 (E_RNA) where: Base-Base interactions energy: -64.239 where: short stacking energy: -41.663 Base-Backbone interact. energy: -0.811 local terms energy: -106.180736 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -1.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -257.065326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.065326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.065326 (E_RNA) where: Base-Base interactions energy: -137.171 where: short stacking energy: -57.341 Base-Backbone interact. energy: 0.363 local terms energy: -120.256955 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -8.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -155.073520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.073520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.073520 (E_RNA) where: Base-Base interactions energy: -58.826 where: short stacking energy: -51.721 Base-Backbone interact. energy: -0.349 local terms energy: -95.899388 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -4.252 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: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -565.681538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.681538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.681538 (E_RNA) where: Base-Base interactions energy: -404.499 where: short stacking energy: -153.175 Base-Backbone interact. energy: -0.425 local terms energy: -160.757654 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -41.896 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: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -571.882803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.882803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.882803 (E_RNA) where: Base-Base interactions energy: -387.906 where: short stacking energy: -170.253 Base-Backbone interact. energy: -0.171 local terms energy: -183.805406 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -55.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -504.886688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.886688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.886688 (E_RNA) where: Base-Base interactions energy: -340.031 where: short stacking energy: -136.637 Base-Backbone interact. energy: -0.031 local terms energy: -165.083836 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -483.388626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.388626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.388626 (E_RNA) where: Base-Base interactions energy: -323.790 where: short stacking energy: -148.585 Base-Backbone interact. energy: -0.244 local terms energy: -159.355255 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -25.013 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: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -500.807983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.807983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.807983 (E_RNA) where: Base-Base interactions energy: -337.042 where: short stacking energy: -149.194 Base-Backbone interact. energy: -0.046 local terms energy: -163.720056 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -47.378 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: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -385.178390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.178390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.178390 (E_RNA) where: Base-Base interactions energy: -245.087 where: short stacking energy: -125.625 Base-Backbone interact. energy: 0.536 local terms energy: -140.627322 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -32.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -417.178546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.178546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.178546 (E_RNA) where: Base-Base interactions energy: -272.773 where: short stacking energy: -118.455 Base-Backbone interact. energy: -0.217 local terms energy: -144.188772 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -18.551 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: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -165.068208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.068208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.068208 (E_RNA) where: Base-Base interactions energy: -56.759 where: short stacking energy: -38.911 Base-Backbone interact. energy: -1.270 local terms energy: -107.039636 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -2.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -151.623684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.623684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.623684 (E_RNA) where: Base-Base interactions energy: -58.922 where: short stacking energy: -45.096 Base-Backbone interact. energy: 0.497 local terms energy: -93.198834 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: 7.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -241.248110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.248110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.248110 (E_RNA) where: Base-Base interactions energy: -126.658 where: short stacking energy: -64.481 Base-Backbone interact. energy: -0.235 local terms energy: -114.354317 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -15.485 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: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -564.421493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.421493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.421493 (E_RNA) where: Base-Base interactions energy: -394.195 where: short stacking energy: -149.613 Base-Backbone interact. energy: -0.457 local terms energy: -169.768924 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -566.301528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.301528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.301528 (E_RNA) where: Base-Base interactions energy: -387.677 where: short stacking energy: -174.501 Base-Backbone interact. energy: -0.235 local terms energy: -178.389333 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -54.247 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: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -529.286713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.286713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.286713 (E_RNA) where: Base-Base interactions energy: -359.437 where: short stacking energy: -164.059 Base-Backbone interact. energy: -1.124 local terms energy: -168.725884 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -53.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -494.892081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.892081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.892081 (E_RNA) where: Base-Base interactions energy: -340.752 where: short stacking energy: -150.437 Base-Backbone interact. energy: 0.529 local terms energy: -154.669040 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -451.610363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.610363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.610363 (E_RNA) where: Base-Base interactions energy: -290.050 where: short stacking energy: -117.917 Base-Backbone interact. energy: -0.157 local terms energy: -162.717758 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -410.504993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.504993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.504993 (E_RNA) where: Base-Base interactions energy: -261.623 where: short stacking energy: -120.484 Base-Backbone interact. energy: -0.454 local terms energy: -148.427119 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -29.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -404.927934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.927934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.927934 (E_RNA) where: Base-Base interactions energy: -275.679 where: short stacking energy: -114.407 Base-Backbone interact. energy: 1.601 local terms energy: -130.849566 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -23.986 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: 173 Temperature: 1.250000 Total energy: -167.280908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.280908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.280908 (E_RNA) where: Base-Base interactions energy: -66.447 where: short stacking energy: -47.459 Base-Backbone interact. energy: -0.714 local terms energy: -101.287319 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -1.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -172.131597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.131597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.131597 (E_RNA) where: Base-Base interactions energy: -75.026 where: short stacking energy: -47.504 Base-Backbone interact. energy: 2.547 local terms energy: -99.652448 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: 0.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -235.012834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.012834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.012834 (E_RNA) where: Base-Base interactions energy: -140.776 where: short stacking energy: -63.603 Base-Backbone interact. energy: 2.357 local terms energy: -96.608064 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -3.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -573.320503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.320503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.320503 (E_RNA) where: Base-Base interactions energy: -401.920 where: short stacking energy: -157.973 Base-Backbone interact. energy: -0.470 local terms energy: -170.930050 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -559.345043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.345043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.345043 (E_RNA) where: Base-Base interactions energy: -377.979 where: short stacking energy: -169.736 Base-Backbone interact. energy: -0.061 local terms energy: -181.305602 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -55.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -520.709182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.709182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.709182 (E_RNA) where: Base-Base interactions energy: -349.075 where: short stacking energy: -154.276 Base-Backbone interact. energy: -0.614 local terms energy: -171.019647 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -507.368463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.368463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.368463 (E_RNA) where: Base-Base interactions energy: -339.578 where: short stacking energy: -152.846 Base-Backbone interact. energy: -0.808 local terms energy: -166.982431 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -439.102590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.102590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.102590 (E_RNA) where: Base-Base interactions energy: -272.027 where: short stacking energy: -129.827 Base-Backbone interact. energy: 0.804 local terms energy: -167.879409 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -401.127323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.127323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.127323 (E_RNA) where: Base-Base interactions energy: -264.930 where: short stacking energy: -117.951 Base-Backbone interact. energy: -1.578 local terms energy: -135.250780 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -30.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -422.641081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.641081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.641081 (E_RNA) where: Base-Base interactions energy: -280.535 where: short stacking energy: -116.957 Base-Backbone interact. energy: -0.484 local terms energy: -142.663694 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -29.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -189.488060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.488060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.488060 (E_RNA) where: Base-Base interactions energy: -72.261 where: short stacking energy: -59.373 Base-Backbone interact. energy: -0.443 local terms energy: -116.783893 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -2.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -258.963071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.963071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.963071 (E_RNA) where: Base-Base interactions energy: -149.187 where: short stacking energy: -77.067 Base-Backbone interact. energy: -0.383 local terms energy: -109.393005 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -19.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -188.893283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.893283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.893283 (E_RNA) where: Base-Base interactions energy: -95.566 where: short stacking energy: -57.581 Base-Backbone interact. energy: -0.571 local terms energy: -92.755861 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -5.620 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: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -571.469455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.469455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.469455 (E_RNA) where: Base-Base interactions energy: -395.878 where: short stacking energy: -151.172 Base-Backbone interact. energy: -0.494 local terms energy: -175.097533 where: bonds (distance) C4'-P energy: -36.415 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -539.404224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.404224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.404224 (E_RNA) where: Base-Base interactions energy: -358.318 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.763 local terms energy: -181.306331 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -37.283 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -57.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -490.918850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.918850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.918850 (E_RNA) where: Base-Base interactions energy: -338.074 where: short stacking energy: -142.482 Base-Backbone interact. energy: -0.831 local terms energy: -153.800689 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.787 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -494.114774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.114774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.114774 (E_RNA) where: Base-Base interactions energy: -327.818 where: short stacking energy: -138.275 Base-Backbone interact. energy: -0.186 local terms energy: -166.110726 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -40.120 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: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -449.604381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.604381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.604381 (E_RNA) where: Base-Base interactions energy: -293.560 where: short stacking energy: -129.316 Base-Backbone interact. energy: -0.085 local terms energy: -156.721667 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -455.247719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.247719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.247719 (E_RNA) where: Base-Base interactions energy: -317.423 where: short stacking energy: -134.082 Base-Backbone interact. energy: -1.335 local terms energy: -136.489561 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -401.899468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.899468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.899468 (E_RNA) where: Base-Base interactions energy: -254.414 where: short stacking energy: -110.370 Base-Backbone interact. energy: -0.304 local terms energy: -147.181437 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -32.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -272.807765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.807765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.807765 (E_RNA) where: Base-Base interactions energy: -157.982 where: short stacking energy: -82.115 Base-Backbone interact. energy: -1.194 local terms energy: -113.631260 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -9.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -162.616974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.616974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.616974 (E_RNA) where: Base-Base interactions energy: -58.903 where: short stacking energy: -52.792 Base-Backbone interact. energy: 0.468 local terms energy: -104.181912 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -2.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -166.084326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.084326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.084326 (E_RNA) where: Base-Base interactions energy: -55.011 where: short stacking energy: -52.018 Base-Backbone interact. energy: -0.607 local terms energy: -110.466502 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -6.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -562.408404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.408404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.408404 (E_RNA) where: Base-Base interactions energy: -374.383 where: short stacking energy: -172.145 Base-Backbone interact. energy: -0.720 local terms energy: -187.305580 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -55.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -551.615527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.615527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.615527 (E_RNA) where: Base-Base interactions energy: -376.523 where: short stacking energy: -146.100 Base-Backbone interact. energy: -0.756 local terms energy: -174.336882 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -43.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -485.171249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.171249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.171249 (E_RNA) where: Base-Base interactions energy: -330.231 where: short stacking energy: -140.312 Base-Backbone interact. energy: -0.169 local terms energy: -155.840826 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -491.404719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.404719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.404719 (E_RNA) where: Base-Base interactions energy: -315.596 where: short stacking energy: -149.652 Base-Backbone interact. energy: -0.074 local terms energy: -175.734391 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -34.911 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -469.006968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.006968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.006968 (E_RNA) where: Base-Base interactions energy: -322.066 where: short stacking energy: -128.298 Base-Backbone interact. energy: -0.400 local terms energy: -146.541360 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -36.408 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: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -446.706957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.706957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.706957 (E_RNA) where: Base-Base interactions energy: -313.112 where: short stacking energy: -134.521 Base-Backbone interact. energy: 0.490 local terms energy: -134.085917 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -381.757192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.757192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.757192 (E_RNA) where: Base-Base interactions energy: -267.459 where: short stacking energy: -120.414 Base-Backbone interact. energy: -0.070 local terms energy: -114.228114 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -15.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -263.404804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.404804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.404804 (E_RNA) where: Base-Base interactions energy: -159.873 where: short stacking energy: -90.228 Base-Backbone interact. energy: -1.130 local terms energy: -102.402096 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -11.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -176.953510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.953510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.953510 (E_RNA) where: Base-Base interactions energy: -83.183 where: short stacking energy: -60.120 Base-Backbone interact. energy: -0.403 local terms energy: -93.367462 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: 2.935 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: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -152.684218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.684218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.684218 (E_RNA) where: Base-Base interactions energy: -54.834 where: short stacking energy: -46.033 Base-Backbone interact. energy: -0.422 local terms energy: -98.775324 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: 0.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -567.464199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.464199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.464199 (E_RNA) where: Base-Base interactions energy: -371.609 where: short stacking energy: -173.786 Base-Backbone interact. energy: -0.037 local terms energy: -195.817446 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -55.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -525.996657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.996657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.996657 (E_RNA) where: Base-Base interactions energy: -357.737 where: short stacking energy: -138.840 Base-Backbone interact. energy: -1.394 local terms energy: -166.865430 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -503.782110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.782110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.782110 (E_RNA) where: Base-Base interactions energy: -328.742 where: short stacking energy: -141.165 Base-Backbone interact. energy: -0.513 local terms energy: -174.559757 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -504.718256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.718256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.718256 (E_RNA) where: Base-Base interactions energy: -336.398 where: short stacking energy: -151.274 Base-Backbone interact. energy: -0.921 local terms energy: -168.910488 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -473.588974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.588974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.588974 (E_RNA) where: Base-Base interactions energy: -315.330 where: short stacking energy: -136.638 Base-Backbone interact. energy: 0.257 local terms energy: -158.516249 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -40.692 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: 177 Temperature: 1.150000 Total energy: -441.675948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.675948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.675948 (E_RNA) where: Base-Base interactions energy: -299.048 where: short stacking energy: -118.615 Base-Backbone interact. energy: -0.496 local terms energy: -142.132313 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -27.390 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: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -413.565716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.565716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.565716 (E_RNA) where: Base-Base interactions energy: -278.630 where: short stacking energy: -106.951 Base-Backbone interact. energy: -0.818 local terms energy: -134.118115 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -25.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -297.223117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.223117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.223117 (E_RNA) where: Base-Base interactions energy: -175.593 where: short stacking energy: -78.052 Base-Backbone interact. energy: -0.879 local terms energy: -121.794870 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -20.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -160.285699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.285699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.285699 (E_RNA) where: Base-Base interactions energy: -54.361 where: short stacking energy: -43.193 Base-Backbone interact. energy: -0.945 local terms energy: -104.979879 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: 3.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -148.576372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.576372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.576372 (E_RNA) where: Base-Base interactions energy: -54.607 where: short stacking energy: -29.380 Base-Backbone interact. energy: -1.535 local terms energy: -92.433790 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: 5.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -560.186680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.186680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.186680 (E_RNA) where: Base-Base interactions energy: -375.887 where: short stacking energy: -165.044 Base-Backbone interact. energy: -0.719 local terms energy: -184.854418 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -54.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -516.371533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.371533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.371533 (E_RNA) where: Base-Base interactions energy: -357.442 where: short stacking energy: -135.482 Base-Backbone interact. energy: 0.107 local terms energy: -159.036677 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -503.758789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.758789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.758789 (E_RNA) where: Base-Base interactions energy: -325.650 where: short stacking energy: -139.609 Base-Backbone interact. energy: -0.032 local terms energy: -178.077225 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -492.986672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.986672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.986672 (E_RNA) where: Base-Base interactions energy: -332.310 where: short stacking energy: -136.236 Base-Backbone interact. energy: -0.495 local terms energy: -160.181625 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -472.378072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.378072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.378072 (E_RNA) where: Base-Base interactions energy: -301.547 where: short stacking energy: -128.900 Base-Backbone interact. energy: -0.207 local terms energy: -170.624778 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -457.015835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.015835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.015835 (E_RNA) where: Base-Base interactions energy: -315.456 where: short stacking energy: -128.282 Base-Backbone interact. energy: -0.125 local terms energy: -141.434510 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -26.044 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: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -359.796648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.796648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.796648 (E_RNA) where: Base-Base interactions energy: -233.662 where: short stacking energy: -93.620 Base-Backbone interact. energy: 0.424 local terms energy: -126.558117 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -31.676 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: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -274.846033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.846033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.846033 (E_RNA) where: Base-Base interactions energy: -156.897 where: short stacking energy: -67.666 Base-Backbone interact. energy: -0.166 local terms energy: -117.782871 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -14.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -175.122154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.122154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.122154 (E_RNA) where: Base-Base interactions energy: -68.447 where: short stacking energy: -53.095 Base-Backbone interact. energy: 0.216 local terms energy: -106.891259 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -3.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -146.157450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.157450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.157450 (E_RNA) where: Base-Base interactions energy: -51.961 where: short stacking energy: -44.711 Base-Backbone interact. energy: -0.140 local terms energy: -94.436281 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -10.428 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: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -555.529784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.529784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.529784 (E_RNA) where: Base-Base interactions energy: -372.566 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.120 local terms energy: -182.843607 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -54.974 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: 179 Temperature: 0.950000 Total energy: -522.174018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.174018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.174018 (E_RNA) where: Base-Base interactions energy: -361.157 where: short stacking energy: -138.659 Base-Backbone interact. energy: -0.548 local terms energy: -160.468882 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -40.656 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: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -506.105502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.105502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.105502 (E_RNA) where: Base-Base interactions energy: -336.581 where: short stacking energy: -149.921 Base-Backbone interact. energy: -0.102 local terms energy: -169.697249 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -504.432905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.432905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.432905 (E_RNA) where: Base-Base interactions energy: -344.770 where: short stacking energy: -148.996 Base-Backbone interact. energy: -0.241 local terms energy: -159.421069 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -42.001 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: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -474.576267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.576267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.576267 (E_RNA) where: Base-Base interactions energy: -314.670 where: short stacking energy: -133.436 Base-Backbone interact. energy: -0.143 local terms energy: -160.945444 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -425.562839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.562839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.562839 (E_RNA) where: Base-Base interactions energy: -282.870 where: short stacking energy: -114.902 Base-Backbone interact. energy: -0.125 local terms energy: -142.568637 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -26.791 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: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -355.663645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.663645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.663645 (E_RNA) where: Base-Base interactions energy: -227.743 where: short stacking energy: -89.494 Base-Backbone interact. energy: -0.207 local terms energy: -127.713945 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -24.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -314.601043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.601043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.601043 (E_RNA) where: Base-Base interactions energy: -194.611 where: short stacking energy: -103.099 Base-Backbone interact. energy: -0.479 local terms energy: -119.511219 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -24.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -157.468276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.468276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.468276 (E_RNA) where: Base-Base interactions energy: -78.928 where: short stacking energy: -54.008 Base-Backbone interact. energy: -0.876 local terms energy: -77.663744 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -21.894 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: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -148.346487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.346487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.346487 (E_RNA) where: Base-Base interactions energy: -54.824 where: short stacking energy: -35.340 Base-Backbone interact. energy: -1.111 local terms energy: -92.411311 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -0.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -555.203432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.203432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.203432 (E_RNA) where: Base-Base interactions energy: -372.029 where: short stacking energy: -172.860 Base-Backbone interact. energy: -0.011 local terms energy: -183.163766 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -54.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -543.964593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.964593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.964593 (E_RNA) where: Base-Base interactions energy: -388.389 where: short stacking energy: -149.826 Base-Backbone interact. energy: -0.631 local terms energy: -154.944981 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -41.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -518.728515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.728515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.728515 (E_RNA) where: Base-Base interactions energy: -341.351 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.366 local terms energy: -177.012403 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -512.176871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.176871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.176871 (E_RNA) where: Base-Base interactions energy: -348.315 where: short stacking energy: -154.985 Base-Backbone interact. energy: 0.380 local terms energy: -164.242503 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -35.759 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: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -467.840470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.840470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.840470 (E_RNA) where: Base-Base interactions energy: -316.104 where: short stacking energy: -130.779 Base-Backbone interact. energy: 0.250 local terms energy: -151.985713 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -19.076 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: 180 Temperature: 1.150000 Total energy: -432.038873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.038873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.038873 (E_RNA) where: Base-Base interactions energy: -269.553 where: short stacking energy: -138.605 Base-Backbone interact. energy: -0.124 local terms energy: -162.362001 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -38.351 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: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -348.512239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.512239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.512239 (E_RNA) where: Base-Base interactions energy: -221.265 where: short stacking energy: -93.377 Base-Backbone interact. energy: -2.355 local terms energy: -124.892784 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -13.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -270.177480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.177480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.177480 (E_RNA) where: Base-Base interactions energy: -155.568 where: short stacking energy: -76.837 Base-Backbone interact. energy: -0.490 local terms energy: -114.119335 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -16.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -156.514450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.514450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.514450 (E_RNA) where: Base-Base interactions energy: -59.731 where: short stacking energy: -33.417 Base-Backbone interact. energy: 1.048 local terms energy: -98.923434 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: 1.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -151.676917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.676917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.676917 (E_RNA) where: Base-Base interactions energy: -54.863 where: short stacking energy: -41.731 Base-Backbone interact. energy: 4.793 local terms energy: -101.607636 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: 5.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -553.816413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.816413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.816413 (E_RNA) where: Base-Base interactions energy: -369.557 where: short stacking energy: -146.823 Base-Backbone interact. energy: -0.083 local terms energy: -184.176385 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -560.005537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.005537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.005537 (E_RNA) where: Base-Base interactions energy: -389.202 where: short stacking energy: -149.587 Base-Backbone interact. energy: -0.692 local terms energy: -170.111528 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -38.144 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -43.157 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: 181 Temperature: 1.000000 Total energy: -518.579890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.579890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.579890 (E_RNA) where: Base-Base interactions energy: -345.099 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.317 local terms energy: -173.163994 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -57.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -495.154191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.154191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.154191 (E_RNA) where: Base-Base interactions energy: -346.445 where: short stacking energy: -141.249 Base-Backbone interact. energy: -0.433 local terms energy: -148.276532 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -44.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -489.734682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.734682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.734682 (E_RNA) where: Base-Base interactions energy: -335.134 where: short stacking energy: -141.033 Base-Backbone interact. energy: -0.084 local terms energy: -158.262648 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.746 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -430.726329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.726329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.726329 (E_RNA) where: Base-Base interactions energy: -277.515 where: short stacking energy: -121.767 Base-Backbone interact. energy: 1.040 local terms energy: -154.251154 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -32.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -356.686770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.686770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.686770 (E_RNA) where: Base-Base interactions energy: -228.987 where: short stacking energy: -99.321 Base-Backbone interact. energy: -0.758 local terms energy: -127.015557 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -24.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -258.933046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.933046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.933046 (E_RNA) where: Base-Base interactions energy: -139.775 where: short stacking energy: -72.878 Base-Backbone interact. energy: -0.178 local terms energy: -118.980062 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -11.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -153.478693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.478693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.478693 (E_RNA) where: Base-Base interactions energy: -49.356 where: short stacking energy: -43.694 Base-Backbone interact. energy: 1.178 local terms energy: -105.412645 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -2.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -143.391018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.391018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.391018 (E_RNA) where: Base-Base interactions energy: -55.101 where: short stacking energy: -39.921 Base-Backbone interact. energy: 1.944 local terms energy: -90.233481 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -0.645 tors. eta vs tors. theta energy: -0.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -566.958950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.958950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.958950 (E_RNA) where: Base-Base interactions energy: -377.181 where: short stacking energy: -179.526 Base-Backbone interact. energy: -0.788 local terms energy: -188.990487 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -58.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -545.487492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.487492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.487492 (E_RNA) where: Base-Base interactions energy: -386.758 where: short stacking energy: -145.724 Base-Backbone interact. energy: -0.682 local terms energy: -158.047820 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -23.241 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: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -522.772841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.772841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.772841 (E_RNA) where: Base-Base interactions energy: -339.962 where: short stacking energy: -156.450 Base-Backbone interact. energy: -0.137 local terms energy: -182.674253 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -479.785317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.785317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.785317 (E_RNA) where: Base-Base interactions energy: -308.433 where: short stacking energy: -124.975 Base-Backbone interact. energy: -0.121 local terms energy: -171.231559 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -21.943 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: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -451.159537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.159537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.159537 (E_RNA) where: Base-Base interactions energy: -297.008 where: short stacking energy: -134.292 Base-Backbone interact. energy: -0.161 local terms energy: -153.990529 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -33.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -468.079245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.079245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.079245 (E_RNA) where: Base-Base interactions energy: -304.838 where: short stacking energy: -130.558 Base-Backbone interact. energy: -0.609 local terms energy: -162.631971 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -21.658 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: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -388.748461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.748461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.748461 (E_RNA) where: Base-Base interactions energy: -244.797 where: short stacking energy: -97.357 Base-Backbone interact. energy: -1.041 local terms energy: -142.910684 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -26.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -266.511781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.511781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.511781 (E_RNA) where: Base-Base interactions energy: -156.665 where: short stacking energy: -78.759 Base-Backbone interact. energy: -0.375 local terms energy: -109.471929 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -7.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -173.788933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.788933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.788933 (E_RNA) where: Base-Base interactions energy: -71.571 where: short stacking energy: -47.390 Base-Backbone interact. energy: -0.923 local terms energy: -101.294409 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: 2.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -135.913090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.913090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.913090 (E_RNA) where: Base-Base interactions energy: -51.243 where: short stacking energy: -46.862 Base-Backbone interact. energy: -0.206 local terms energy: -84.463453 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: 3.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -543.012554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.012554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.012554 (E_RNA) where: Base-Base interactions energy: -368.220 where: short stacking energy: -160.339 Base-Backbone interact. energy: -0.202 local terms energy: -174.591055 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -532.350722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.350722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.350722 (E_RNA) where: Base-Base interactions energy: -348.678 where: short stacking energy: -156.942 Base-Backbone interact. energy: 1.153 local terms energy: -184.826114 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -47.506 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: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -560.612603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.612603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.612603 (E_RNA) where: Base-Base interactions energy: -387.799 where: short stacking energy: -156.087 Base-Backbone interact. energy: -0.910 local terms energy: -171.903630 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -42.415 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: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -473.558157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.558157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.558157 (E_RNA) where: Base-Base interactions energy: -319.736 where: short stacking energy: -139.481 Base-Backbone interact. energy: 0.409 local terms energy: -154.231762 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -24.501 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: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -492.924833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.924833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.924833 (E_RNA) where: Base-Base interactions energy: -332.015 where: short stacking energy: -134.959 Base-Backbone interact. energy: -1.092 local terms energy: -160.165235 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -448.552283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.552283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.552283 (E_RNA) where: Base-Base interactions energy: -299.768 where: short stacking energy: -135.909 Base-Backbone interact. energy: -0.104 local terms energy: -148.679790 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -391.424276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.424276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.424276 (E_RNA) where: Base-Base interactions energy: -237.725 where: short stacking energy: -90.626 Base-Backbone interact. energy: -0.700 local terms energy: -152.999342 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -25.488 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: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -265.585823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.585823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.585823 (E_RNA) where: Base-Base interactions energy: -144.155 where: short stacking energy: -75.390 Base-Backbone interact. energy: -0.238 local terms energy: -121.958060 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -16.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -167.274873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.274873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.274873 (E_RNA) where: Base-Base interactions energy: -74.101 where: short stacking energy: -34.958 Base-Backbone interact. energy: 0.887 local terms energy: -94.061242 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: 8.314 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: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -170.557835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.557835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.557835 (E_RNA) where: Base-Base interactions energy: -75.060 where: short stacking energy: -50.738 Base-Backbone interact. energy: -0.266 local terms energy: -95.232127 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: 3.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -544.071260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.071260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.071260 (E_RNA) where: Base-Base interactions energy: -355.298 where: short stacking energy: -164.043 Base-Backbone interact. energy: 0.003 local terms energy: -188.776246 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -36.669 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -51.546 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: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -550.167040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.167040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.167040 (E_RNA) where: Base-Base interactions energy: -357.650 where: short stacking energy: -171.544 Base-Backbone interact. energy: -0.656 local terms energy: -191.861565 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -51.936 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: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -540.856743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.856743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.856743 (E_RNA) where: Base-Base interactions energy: -374.512 where: short stacking energy: -138.940 Base-Backbone interact. energy: -0.796 local terms energy: -165.548911 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -482.639720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.639720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.639720 (E_RNA) where: Base-Base interactions energy: -328.363 where: short stacking energy: -141.203 Base-Backbone interact. energy: -0.803 local terms energy: -153.473490 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -32.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -473.620065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.620065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.620065 (E_RNA) where: Base-Base interactions energy: -318.615 where: short stacking energy: -128.113 Base-Backbone interact. energy: -0.672 local terms energy: -155.097468 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -456.614978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.614978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.614978 (E_RNA) where: Base-Base interactions energy: -303.621 where: short stacking energy: -134.654 Base-Backbone interact. energy: -1.553 local terms energy: -151.440835 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -28.891 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: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -411.667094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.667094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.667094 (E_RNA) where: Base-Base interactions energy: -265.066 where: short stacking energy: -117.439 Base-Backbone interact. energy: -0.149 local terms energy: -146.452069 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -19.402 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: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -263.419472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.419472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.419472 (E_RNA) where: Base-Base interactions energy: -141.087 where: short stacking energy: -75.239 Base-Backbone interact. energy: -0.674 local terms energy: -121.658645 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -16.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -163.145407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.145407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.145407 (E_RNA) where: Base-Base interactions energy: -62.418 where: short stacking energy: -49.492 Base-Backbone interact. energy: -0.970 local terms energy: -99.757061 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: 0.506 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: 184 Temperature: 1.350000 Total energy: -140.525191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.525191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.525191 (E_RNA) where: Base-Base interactions energy: -51.691 where: short stacking energy: -34.268 Base-Backbone interact. energy: -1.132 local terms energy: -87.702327 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: 10.969 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: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -547.777936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.777936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.777936 (E_RNA) where: Base-Base interactions energy: -359.161 where: short stacking energy: -172.802 Base-Backbone interact. energy: -0.084 local terms energy: -188.533064 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -56.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -525.307095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.307095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.307095 (E_RNA) where: Base-Base interactions energy: -354.585 where: short stacking energy: -153.579 Base-Backbone interact. energy: -0.461 local terms energy: -170.260843 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -525.541527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.541527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.541527 (E_RNA) where: Base-Base interactions energy: -369.945 where: short stacking energy: -142.947 Base-Backbone interact. energy: -0.546 local terms energy: -155.050713 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -37.085 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -39.155 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: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -469.082846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.082846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.082846 (E_RNA) where: Base-Base interactions energy: -314.484 where: short stacking energy: -144.507 Base-Backbone interact. energy: -0.545 local terms energy: -154.053823 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -23.061 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: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -464.679644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.679644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.679644 (E_RNA) where: Base-Base interactions energy: -309.314 where: short stacking energy: -132.723 Base-Backbone interact. energy: -0.197 local terms energy: -155.168660 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -450.065467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.065467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.065467 (E_RNA) where: Base-Base interactions energy: -293.751 where: short stacking energy: -122.979 Base-Backbone interact. energy: -0.265 local terms energy: -156.050143 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -30.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -384.030617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.030617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.030617 (E_RNA) where: Base-Base interactions energy: -246.357 where: short stacking energy: -102.611 Base-Backbone interact. energy: -0.579 local terms energy: -137.094324 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -21.739 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: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -259.331482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.331482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.331482 (E_RNA) where: Base-Base interactions energy: -147.336 where: short stacking energy: -89.617 Base-Backbone interact. energy: -0.600 local terms energy: -111.395272 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -13.661 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: 185 Temperature: 1.300000 Total energy: -188.892909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.892909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.892909 (E_RNA) where: Base-Base interactions energy: -88.424 where: short stacking energy: -51.975 Base-Backbone interact. energy: -0.515 local terms energy: -99.954324 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: 6.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -156.633059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.633059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.633059 (E_RNA) where: Base-Base interactions energy: -58.343 where: short stacking energy: -52.022 Base-Backbone interact. energy: 0.093 local terms energy: -98.383447 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -1.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -551.470303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.470303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.470303 (E_RNA) where: Base-Base interactions energy: -376.352 where: short stacking energy: -162.078 Base-Backbone interact. energy: -0.124 local terms energy: -174.994905 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -53.570 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: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -535.357161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.357161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.357161 (E_RNA) where: Base-Base interactions energy: -352.177 where: short stacking energy: -158.851 Base-Backbone interact. energy: -0.314 local terms energy: -183.352856 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -36.169 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -488.412315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.412315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.412315 (E_RNA) where: Base-Base interactions energy: -327.352 where: short stacking energy: -126.660 Base-Backbone interact. energy: -0.989 local terms energy: -160.071006 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -33.877 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: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -526.264832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.264832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.264832 (E_RNA) where: Base-Base interactions energy: -362.336 where: short stacking energy: -143.658 Base-Backbone interact. energy: 0.752 local terms energy: -165.124483 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -451.687391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.687391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.687391 (E_RNA) where: Base-Base interactions energy: -308.485 where: short stacking energy: -135.733 Base-Backbone interact. energy: 0.037 local terms energy: -143.239625 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -39.010 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: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -423.828400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.828400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.828400 (E_RNA) where: Base-Base interactions energy: -271.185 where: short stacking energy: -119.347 Base-Backbone interact. energy: -0.759 local terms energy: -151.884306 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -31.516 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: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -416.843936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.843936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.843936 (E_RNA) where: Base-Base interactions energy: -281.592 where: short stacking energy: -110.394 Base-Backbone interact. energy: 3.801 local terms energy: -141.754398 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.702 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -273.649408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.649408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.649408 (E_RNA) where: Base-Base interactions energy: -145.545 where: short stacking energy: -80.650 Base-Backbone interact. energy: -0.461 local terms energy: -127.643775 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -20.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -144.161839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.161839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.161839 (E_RNA) where: Base-Base interactions energy: -63.150 where: short stacking energy: -37.955 Base-Backbone interact. energy: 0.542 local terms energy: -81.554758 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: 3.684 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: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -140.230323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.230323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.230323 (E_RNA) where: Base-Base interactions energy: -47.746 where: short stacking energy: -39.972 Base-Backbone interact. energy: 0.165 local terms energy: -92.649049 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: 5.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -548.876918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.876918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.876918 (E_RNA) where: Base-Base interactions energy: -362.340 where: short stacking energy: -167.151 Base-Backbone interact. energy: -0.414 local terms energy: -186.122890 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -52.787 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: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -489.143284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.143284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.143284 (E_RNA) where: Base-Base interactions energy: -327.147 where: short stacking energy: -135.882 Base-Backbone interact. energy: -1.754 local terms energy: -160.242080 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -24.131 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: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -537.105535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.105535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.105535 (E_RNA) where: Base-Base interactions energy: -364.062 where: short stacking energy: -161.772 Base-Backbone interact. energy: 2.252 local terms energy: -175.295439 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -520.581080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.581080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.581080 (E_RNA) where: Base-Base interactions energy: -359.663 where: short stacking energy: -157.279 Base-Backbone interact. energy: -0.385 local terms energy: -160.533289 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -27.511 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: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -464.800406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.800406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.800406 (E_RNA) where: Base-Base interactions energy: -319.755 where: short stacking energy: -130.357 Base-Backbone interact. energy: -0.444 local terms energy: -144.601655 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -42.576 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: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -445.502133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.502133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.502133 (E_RNA) where: Base-Base interactions energy: -286.752 where: short stacking energy: -116.862 Base-Backbone interact. energy: 0.170 local terms energy: -158.920426 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -37.294 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -416.272313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.272313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.272313 (E_RNA) where: Base-Base interactions energy: -277.708 where: short stacking energy: -109.677 Base-Backbone interact. energy: -0.321 local terms energy: -138.243354 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -31.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -269.989640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.989640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.989640 (E_RNA) where: Base-Base interactions energy: -164.587 where: short stacking energy: -85.353 Base-Backbone interact. energy: -0.379 local terms energy: -105.023810 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -19.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -150.749790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.749790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.749790 (E_RNA) where: Base-Base interactions energy: -55.447 where: short stacking energy: -46.442 Base-Backbone interact. energy: -0.566 local terms energy: -94.736686 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: 4.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -152.385768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.385768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.385768 (E_RNA) where: Base-Base interactions energy: -52.910 where: short stacking energy: -49.572 Base-Backbone interact. energy: -0.992 local terms energy: -98.484281 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -1.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -544.898666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.898666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.898666 (E_RNA) where: Base-Base interactions energy: -356.604 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.595 local terms energy: -187.699895 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -54.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -504.819492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.819492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.819492 (E_RNA) where: Base-Base interactions energy: -340.667 where: short stacking energy: -150.521 Base-Backbone interact. energy: -0.871 local terms energy: -163.282074 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -21.181 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: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -535.597083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.597083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.597083 (E_RNA) where: Base-Base interactions energy: -362.905 where: short stacking energy: -156.755 Base-Backbone interact. energy: -0.563 local terms energy: -172.129730 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -50.676 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: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -504.543189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.543189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.543189 (E_RNA) where: Base-Base interactions energy: -348.606 where: short stacking energy: -130.062 Base-Backbone interact. energy: 0.448 local terms energy: -156.384616 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -37.028 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: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -468.283123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.283123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.283123 (E_RNA) where: Base-Base interactions energy: -307.013 where: short stacking energy: -136.857 Base-Backbone interact. energy: -0.383 local terms energy: -160.887033 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -465.185822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.185822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.185822 (E_RNA) where: Base-Base interactions energy: -312.360 where: short stacking energy: -134.493 Base-Backbone interact. energy: -1.276 local terms energy: -151.549654 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -24.240 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: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -415.901843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.901843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.901843 (E_RNA) where: Base-Base interactions energy: -287.473 where: short stacking energy: -112.894 Base-Backbone interact. energy: 0.254 local terms energy: -128.682592 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -22.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -266.737500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.737500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.737500 (E_RNA) where: Base-Base interactions energy: -141.735 where: short stacking energy: -68.010 Base-Backbone interact. energy: -0.161 local terms energy: -124.841323 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -12.978 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: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -165.956986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.956986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.956986 (E_RNA) where: Base-Base interactions energy: -68.113 where: short stacking energy: -49.616 Base-Backbone interact. energy: -0.240 local terms energy: -97.604764 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: 3.580 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: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -153.211824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.211824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.211824 (E_RNA) where: Base-Base interactions energy: -67.795 where: short stacking energy: -34.539 Base-Backbone interact. energy: 1.323 local terms energy: -87.398121 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: 9.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -538.305939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.305939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.305939 (E_RNA) where: Base-Base interactions energy: -356.701 where: short stacking energy: -151.365 Base-Backbone interact. energy: -0.391 local terms energy: -181.213946 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -556.699965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.699965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.699965 (E_RNA) where: Base-Base interactions energy: -380.662 where: short stacking energy: -174.785 Base-Backbone interact. energy: 0.152 local terms energy: -177.835124 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -485.876778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.876778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.876778 (E_RNA) where: Base-Base interactions energy: -326.789 where: short stacking energy: -146.061 Base-Backbone interact. energy: -0.527 local terms energy: -158.560644 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -39.347 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -469.708691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.708691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.708691 (E_RNA) where: Base-Base interactions energy: -323.251 where: short stacking energy: -141.378 Base-Backbone interact. energy: -0.768 local terms energy: -145.689496 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -486.034542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.034542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.034542 (E_RNA) where: Base-Base interactions energy: -340.889 where: short stacking energy: -124.884 Base-Backbone interact. energy: -0.312 local terms energy: -144.833736 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -32.182 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: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -441.105564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.105564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.105564 (E_RNA) where: Base-Base interactions energy: -286.142 where: short stacking energy: -124.993 Base-Backbone interact. energy: -1.149 local terms energy: -153.814262 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -430.983767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.983767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.983767 (E_RNA) where: Base-Base interactions energy: -292.678 where: short stacking energy: -116.842 Base-Backbone interact. energy: 1.541 local terms energy: -139.847168 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -266.156997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.156997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.156997 (E_RNA) where: Base-Base interactions energy: -144.089 where: short stacking energy: -82.542 Base-Backbone interact. energy: -0.574 local terms energy: -121.493366 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -12.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -154.236114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.236114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.236114 (E_RNA) where: Base-Base interactions energy: -68.849 where: short stacking energy: -45.685 Base-Backbone interact. energy: -0.031 local terms energy: -85.356352 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -6.353 tors. eta vs tors. theta energy: 4.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -149.796391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.796391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.796391 (E_RNA) where: Base-Base interactions energy: -68.016 where: short stacking energy: -52.366 Base-Backbone interact. energy: -0.416 local terms energy: -81.364272 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -13.739 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: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -567.912588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.912588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.912588 (E_RNA) where: Base-Base interactions energy: -397.041 where: short stacking energy: -176.541 Base-Backbone interact. energy: -0.111 local terms energy: -170.760825 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -538.118372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.118372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.118372 (E_RNA) where: Base-Base interactions energy: -364.144 where: short stacking energy: -157.066 Base-Backbone interact. energy: -0.097 local terms energy: -173.877989 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -48.451 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: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -461.782322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.782322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.782322 (E_RNA) where: Base-Base interactions energy: -297.760 where: short stacking energy: -129.074 Base-Backbone interact. energy: -0.763 local terms energy: -163.753534 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -481.044909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.044909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.044909 (E_RNA) where: Base-Base interactions energy: -330.109 where: short stacking energy: -141.198 Base-Backbone interact. energy: -1.055 local terms energy: -149.881304 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -504.977618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.977618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.977618 (E_RNA) where: Base-Base interactions energy: -342.263 where: short stacking energy: -139.874 Base-Backbone interact. energy: -0.554 local terms energy: -162.160633 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -472.115841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.115841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.115841 (E_RNA) where: Base-Base interactions energy: -308.463 where: short stacking energy: -135.445 Base-Backbone interact. energy: -0.947 local terms energy: -162.706346 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -27.790 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: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -424.407978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.407978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.407978 (E_RNA) where: Base-Base interactions energy: -280.135 where: short stacking energy: -117.025 Base-Backbone interact. energy: -0.334 local terms energy: -143.938469 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -30.128 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: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -267.182188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.182188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.182188 (E_RNA) where: Base-Base interactions energy: -150.272 where: short stacking energy: -73.825 Base-Backbone interact. energy: -1.210 local terms energy: -115.699894 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -16.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -232.774299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.774299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.774299 (E_RNA) where: Base-Base interactions energy: -124.170 where: short stacking energy: -49.174 Base-Backbone interact. energy: 5.265 local terms energy: -113.868684 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -9.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -153.237208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.237208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.237208 (E_RNA) where: Base-Base interactions energy: -57.933 where: short stacking energy: -45.617 Base-Backbone interact. energy: -0.098 local terms energy: -96.208862 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: 6.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -573.670605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.670605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.670605 (E_RNA) where: Base-Base interactions energy: -384.071 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.797 local terms energy: -188.802826 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -524.420156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.420156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.420156 (E_RNA) where: Base-Base interactions energy: -353.630 where: short stacking energy: -163.540 Base-Backbone interact. energy: -0.016 local terms energy: -170.774798 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -489.120290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.120290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.120290 (E_RNA) where: Base-Base interactions energy: -334.681 where: short stacking energy: -150.144 Base-Backbone interact. energy: 1.192 local terms energy: -155.630958 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -529.111755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.111755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.111755 (E_RNA) where: Base-Base interactions energy: -358.776 where: short stacking energy: -143.051 Base-Backbone interact. energy: 0.176 local terms energy: -170.511604 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -41.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -473.464564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.464564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.464564 (E_RNA) where: Base-Base interactions energy: -322.891 where: short stacking energy: -132.513 Base-Backbone interact. energy: 2.227 local terms energy: -152.800076 where: bonds (distance) C4'-P energy: -35.074 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -23.564 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: 6, replica: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -437.767016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.767016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.767016 (E_RNA) where: Base-Base interactions energy: -279.248 where: short stacking energy: -127.919 Base-Backbone interact. energy: 0.406 local terms energy: -159.774452 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -391.072731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.072731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.072731 (E_RNA) where: Base-Base interactions energy: -257.817 where: short stacking energy: -120.134 Base-Backbone interact. energy: 0.042 local terms energy: -133.298199 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -25.500 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: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -270.488158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.488158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.488158 (E_RNA) where: Base-Base interactions energy: -152.521 where: short stacking energy: -80.359 Base-Backbone interact. energy: -0.282 local terms energy: -117.685210 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -14.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -202.402623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.402623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.402623 (E_RNA) where: Base-Base interactions energy: -101.195 where: short stacking energy: -64.013 Base-Backbone interact. energy: -0.644 local terms energy: -100.564212 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -9.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -159.961869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.961869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.961869 (E_RNA) where: Base-Base interactions energy: -49.560 where: short stacking energy: -44.283 Base-Backbone interact. energy: -0.307 local terms energy: -110.095019 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -7.549 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: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -565.235214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.235214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.235214 (E_RNA) where: Base-Base interactions energy: -375.718 where: short stacking energy: -154.936 Base-Backbone interact. energy: -0.102 local terms energy: -189.415426 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -32.030 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: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -537.923029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.923029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.923029 (E_RNA) where: Base-Base interactions energy: -354.011 where: short stacking energy: -167.486 Base-Backbone interact. energy: -0.247 local terms energy: -184.089516 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -53.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -517.267855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.267855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.267855 (E_RNA) where: Base-Base interactions energy: -353.149 where: short stacking energy: -138.784 Base-Backbone interact. energy: -1.311 local terms energy: -162.808011 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -39.299 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: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -499.196803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.196803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.196803 (E_RNA) where: Base-Base interactions energy: -340.661 where: short stacking energy: -137.309 Base-Backbone interact. energy: -0.194 local terms energy: -158.341509 where: bonds (distance) C4'-P energy: -33.953 bonds (distance) P-C4' energy: -36.032 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -443.235515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.235515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.235515 (E_RNA) where: Base-Base interactions energy: -291.565 where: short stacking energy: -137.125 Base-Backbone interact. energy: -0.380 local terms energy: -151.290535 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -30.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -435.896881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.896881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.896881 (E_RNA) where: Base-Base interactions energy: -284.664 where: short stacking energy: -134.293 Base-Backbone interact. energy: -0.705 local terms energy: -151.266067 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -26.538 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: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -414.173305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.173305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.173305 (E_RNA) where: Base-Base interactions energy: -266.113 where: short stacking energy: -105.669 Base-Backbone interact. energy: -1.046 local terms energy: -147.014244 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -32.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -264.561615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.561615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.561615 (E_RNA) where: Base-Base interactions energy: -141.072 where: short stacking energy: -86.389 Base-Backbone interact. energy: -0.246 local terms energy: -123.243941 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -13.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -211.385125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.385125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.385125 (E_RNA) where: Base-Base interactions energy: -122.090 where: short stacking energy: -54.796 Base-Backbone interact. energy: -1.042 local terms energy: -88.252775 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -0.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -151.202861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.202861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.202861 (E_RNA) where: Base-Base interactions energy: -64.903 where: short stacking energy: -46.350 Base-Backbone interact. energy: 1.087 local terms energy: -87.386231 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: 6.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -551.434086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.434086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.434086 (E_RNA) where: Base-Base interactions energy: -374.875 where: short stacking energy: -151.101 Base-Backbone interact. energy: -0.686 local terms energy: -175.873022 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -547.435899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.435899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.435899 (E_RNA) where: Base-Base interactions energy: -399.088 where: short stacking energy: -157.445 Base-Backbone interact. energy: 0.971 local terms energy: -149.318761 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -512.758959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.758959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.758959 (E_RNA) where: Base-Base interactions energy: -330.168 where: short stacking energy: -156.358 Base-Backbone interact. energy: -0.673 local terms energy: -182.263895 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -472.345066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.345066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.345066 (E_RNA) where: Base-Base interactions energy: -316.884 where: short stacking energy: -125.631 Base-Backbone interact. energy: -0.266 local terms energy: -155.194274 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -37.802 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: 193 Temperature: 1.100000 Total energy: -446.841985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.841985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.841985 (E_RNA) where: Base-Base interactions energy: -307.247 where: short stacking energy: -125.552 Base-Backbone interact. energy: 0.513 local terms energy: -140.107837 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -34.664 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: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -415.994821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.994821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.994821 (E_RNA) where: Base-Base interactions energy: -279.517 where: short stacking energy: -120.593 Base-Backbone interact. energy: -0.205 local terms energy: -136.989420 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -28.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -426.990182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.990182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.990182 (E_RNA) where: Base-Base interactions energy: -278.516 where: short stacking energy: -128.479 Base-Backbone interact. energy: -0.767 local terms energy: -147.707363 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -40.556 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: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -229.296197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.296197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.296197 (E_RNA) where: Base-Base interactions energy: -114.664 where: short stacking energy: -60.871 Base-Backbone interact. energy: -0.957 local terms energy: -113.675015 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -4.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -280.326142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.326142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.326142 (E_RNA) where: Base-Base interactions energy: -153.143 where: short stacking energy: -79.273 Base-Backbone interact. energy: -0.355 local terms energy: -126.827460 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -11.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -159.482945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.482945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.482945 (E_RNA) where: Base-Base interactions energy: -62.667 where: short stacking energy: -39.860 Base-Backbone interact. energy: 2.503 local terms energy: -99.318869 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: 5.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -552.599278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.599278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.599278 (E_RNA) where: Base-Base interactions energy: -385.725 where: short stacking energy: -158.028 Base-Backbone interact. energy: 0.315 local terms energy: -167.188952 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -25.031 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: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -548.994499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.994499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.994499 (E_RNA) where: Base-Base interactions energy: -391.251 where: short stacking energy: -157.611 Base-Backbone interact. energy: -0.774 local terms energy: -156.969331 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -526.758664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.758664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.758664 (E_RNA) where: Base-Base interactions energy: -337.900 where: short stacking energy: -155.621 Base-Backbone interact. energy: -0.004 local terms energy: -188.854781 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -51.611 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: 194 Temperature: 1.050000 Total energy: -475.516258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.516258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.516258 (E_RNA) where: Base-Base interactions energy: -327.296 where: short stacking energy: -126.222 Base-Backbone interact. energy: -0.064 local terms energy: -148.156612 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -35.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -446.427942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.427942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.427942 (E_RNA) where: Base-Base interactions energy: -291.999 where: short stacking energy: -125.444 Base-Backbone interact. energy: -0.020 local terms energy: -154.409508 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -32.943 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: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -439.922878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.922878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.922878 (E_RNA) where: Base-Base interactions energy: -288.885 where: short stacking energy: -129.117 Base-Backbone interact. energy: -0.495 local terms energy: -151.424257 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -42.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -426.745248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.745248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.745248 (E_RNA) where: Base-Base interactions energy: -281.972 where: short stacking energy: -117.607 Base-Backbone interact. energy: -0.149 local terms energy: -144.623821 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -29.007 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: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -221.174404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.174404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.174404 (E_RNA) where: Base-Base interactions energy: -119.592 where: short stacking energy: -73.935 Base-Backbone interact. energy: -1.529 local terms energy: -100.053206 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -35.123 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -6.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -255.756959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.756959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.756959 (E_RNA) where: Base-Base interactions energy: -135.608 where: short stacking energy: -58.061 Base-Backbone interact. energy: 2.387 local terms energy: -123.717526 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -6.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -148.279359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.279359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.279359 (E_RNA) where: Base-Base interactions energy: -43.167 where: short stacking energy: -30.246 Base-Backbone interact. energy: -0.675 local terms energy: -104.437303 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: 0.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -548.775999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.775999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.775999 (E_RNA) where: Base-Base interactions energy: -391.370 where: short stacking energy: -160.329 Base-Backbone interact. energy: 0.365 local terms energy: -157.771579 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -547.381185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.381185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.381185 (E_RNA) where: Base-Base interactions energy: -376.697 where: short stacking energy: -150.725 Base-Backbone interact. energy: -1.510 local terms energy: -169.174381 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -512.870395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.870395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.870395 (E_RNA) where: Base-Base interactions energy: -350.169 where: short stacking energy: -153.823 Base-Backbone interact. energy: -0.922 local terms energy: -161.779615 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -469.778453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.778453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.778453 (E_RNA) where: Base-Base interactions energy: -315.907 where: short stacking energy: -128.662 Base-Backbone interact. energy: -0.586 local terms energy: -153.285827 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -32.481 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: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -437.491420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.491420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.491420 (E_RNA) where: Base-Base interactions energy: -286.420 where: short stacking energy: -130.989 Base-Backbone interact. energy: -0.170 local terms energy: -150.902087 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -33.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -448.965947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.965947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.965947 (E_RNA) where: Base-Base interactions energy: -301.338 where: short stacking energy: -137.197 Base-Backbone interact. energy: -0.594 local terms energy: -147.033978 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -43.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -399.523219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.523219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.523219 (E_RNA) where: Base-Base interactions energy: -269.108 where: short stacking energy: -124.192 Base-Backbone interact. energy: -0.375 local terms energy: -130.039421 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -33.458 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: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -255.942535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.942535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.942535 (E_RNA) where: Base-Base interactions energy: -139.328 where: short stacking energy: -67.503 Base-Backbone interact. energy: -1.813 local terms energy: -114.801252 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -4.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -174.822331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.822331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.822331 (E_RNA) where: Base-Base interactions energy: -82.421 where: short stacking energy: -44.640 Base-Backbone interact. energy: -0.870 local terms energy: -91.530516 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -2.449 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: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -150.350940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.350940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.350940 (E_RNA) where: Base-Base interactions energy: -54.301 where: short stacking energy: -28.615 Base-Backbone interact. energy: 0.192 local terms energy: -96.241365 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -8.230 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: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -568.771081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.771081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.771081 (E_RNA) where: Base-Base interactions energy: -388.252 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.123 local terms energy: -180.396175 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -53.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -539.295840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.295840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.295840 (E_RNA) where: Base-Base interactions energy: -372.192 where: short stacking energy: -150.167 Base-Backbone interact. energy: -0.391 local terms energy: -166.712627 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -37.505 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -523.969419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.969419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.969419 (E_RNA) where: Base-Base interactions energy: -342.972 where: short stacking energy: -154.666 Base-Backbone interact. energy: -0.631 local terms energy: -180.366251 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -460.715232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.715232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.715232 (E_RNA) where: Base-Base interactions energy: -298.269 where: short stacking energy: -121.267 Base-Backbone interact. energy: -2.223 local terms energy: -160.279641 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -459.205827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.205827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.205827 (E_RNA) where: Base-Base interactions energy: -304.475 where: short stacking energy: -132.399 Base-Backbone interact. energy: -0.872 local terms energy: -153.858712 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -438.651416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.651416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.651416 (E_RNA) where: Base-Base interactions energy: -282.158 where: short stacking energy: -126.389 Base-Backbone interact. energy: -1.122 local terms energy: -155.371816 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -35.752 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: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -393.243853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.243853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.243853 (E_RNA) where: Base-Base interactions energy: -264.995 where: short stacking energy: -120.749 Base-Backbone interact. energy: -0.948 local terms energy: -127.301007 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -29.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -311.515969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.515969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.515969 (E_RNA) where: Base-Base interactions energy: -184.968 where: short stacking energy: -87.311 Base-Backbone interact. energy: -0.206 local terms energy: -128.807034 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -14.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.465 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -159.883702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.883702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.883702 (E_RNA) where: Base-Base interactions energy: -66.641 where: short stacking energy: -49.987 Base-Backbone interact. energy: -0.860 local terms energy: -92.382226 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -4.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -155.664564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.664564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.664564 (E_RNA) where: Base-Base interactions energy: -43.299 where: short stacking energy: -35.009 Base-Backbone interact. energy: 0.352 local terms energy: -112.717381 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: 4.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -562.036597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.036597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.036597 (E_RNA) where: Base-Base interactions energy: -384.782 where: short stacking energy: -169.414 Base-Backbone interact. energy: -0.140 local terms energy: -177.115225 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -51.105 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: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -568.747013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.747013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.747013 (E_RNA) where: Base-Base interactions energy: -402.190 where: short stacking energy: -150.575 Base-Backbone interact. energy: -1.088 local terms energy: -165.469161 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -503.092366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.092366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.092366 (E_RNA) where: Base-Base interactions energy: -346.220 where: short stacking energy: -142.577 Base-Backbone interact. energy: -0.132 local terms energy: -156.739521 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -449.768689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.768689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.768689 (E_RNA) where: Base-Base interactions energy: -290.695 where: short stacking energy: -142.927 Base-Backbone interact. energy: -0.717 local terms energy: -158.357116 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -18.785 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: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -455.333212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.333212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.333212 (E_RNA) where: Base-Base interactions energy: -308.542 where: short stacking energy: -136.192 Base-Backbone interact. energy: -0.702 local terms energy: -146.088858 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -415.891407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.891407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.891407 (E_RNA) where: Base-Base interactions energy: -277.333 where: short stacking energy: -120.900 Base-Backbone interact. energy: -0.396 local terms energy: -138.161872 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -32.238 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: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -448.440609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.440609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.440609 (E_RNA) where: Base-Base interactions energy: -307.940 where: short stacking energy: -138.350 Base-Backbone interact. energy: -0.429 local terms energy: -140.072337 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -39.928 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: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -313.180941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.180941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.180941 (E_RNA) where: Base-Base interactions energy: -190.807 where: short stacking energy: -89.979 Base-Backbone interact. energy: 0.917 local terms energy: -123.291503 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -14.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -161.803510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.803510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.803510 (E_RNA) where: Base-Base interactions energy: -64.412 where: short stacking energy: -46.741 Base-Backbone interact. energy: -1.062 local terms energy: -96.329530 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: 6.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -158.942939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.942939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.942939 (E_RNA) where: Base-Base interactions energy: -61.861 where: short stacking energy: -58.813 Base-Backbone interact. energy: -0.193 local terms energy: -97.384299 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -3.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -565.333574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.333574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.333574 (E_RNA) where: Base-Base interactions energy: -399.803 where: short stacking energy: -160.223 Base-Backbone interact. energy: 0.027 local terms energy: -165.558268 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -544.597352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.597352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.597352 (E_RNA) where: Base-Base interactions energy: -367.500 where: short stacking energy: -157.006 Base-Backbone interact. energy: -0.126 local terms energy: -176.992816 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -495.166121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.166121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.166121 (E_RNA) where: Base-Base interactions energy: -333.719 where: short stacking energy: -152.661 Base-Backbone interact. energy: -0.936 local terms energy: -160.510466 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -456.690366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.690366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.690366 (E_RNA) where: Base-Base interactions energy: -300.240 where: short stacking energy: -129.330 Base-Backbone interact. energy: 0.189 local terms energy: -156.639240 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -35.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -462.163515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.163515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.163515 (E_RNA) where: Base-Base interactions energy: -320.439 where: short stacking energy: -139.165 Base-Backbone interact. energy: -0.537 local terms energy: -141.187604 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -19.130 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: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -408.063376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.063376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.063376 (E_RNA) where: Base-Base interactions energy: -264.768 where: short stacking energy: -109.267 Base-Backbone interact. energy: -0.610 local terms energy: -142.726134 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -29.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -450.007273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.007273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.007273 (E_RNA) where: Base-Base interactions energy: -290.657 where: short stacking energy: -139.732 Base-Backbone interact. energy: -0.045 local terms energy: -159.304894 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -352.320742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.320742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.320742 (E_RNA) where: Base-Base interactions energy: -225.137 where: short stacking energy: -100.555 Base-Backbone interact. energy: 3.509 local terms energy: -130.693464 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -23.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -160.254824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.254824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.254824 (E_RNA) where: Base-Base interactions energy: -53.912 where: short stacking energy: -49.047 Base-Backbone interact. energy: -0.066 local terms energy: -106.276600 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -167.456587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.456587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.456587 (E_RNA) where: Base-Base interactions energy: -74.193 where: short stacking energy: -36.598 Base-Backbone interact. energy: -1.193 local terms energy: -92.070612 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: 8.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -564.488505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.488505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.488505 (E_RNA) where: Base-Base interactions energy: -396.737 where: short stacking energy: -160.254 Base-Backbone interact. energy: -0.396 local terms energy: -167.355167 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -23.326 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: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -564.720571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.720571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.720571 (E_RNA) where: Base-Base interactions energy: -380.229 where: short stacking energy: -171.158 Base-Backbone interact. energy: -1.213 local terms energy: -183.278527 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -53.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -500.998126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.998126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.998126 (E_RNA) where: Base-Base interactions energy: -325.303 where: short stacking energy: -149.819 Base-Backbone interact. energy: -0.360 local terms energy: -175.334758 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -23.843 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: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -488.687054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.687054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.687054 (E_RNA) where: Base-Base interactions energy: -330.231 where: short stacking energy: -138.169 Base-Backbone interact. energy: -0.189 local terms energy: -158.560735 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -21.498 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: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -458.249409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.249409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.249409 (E_RNA) where: Base-Base interactions energy: -294.066 where: short stacking energy: -131.843 Base-Backbone interact. energy: 0.212 local terms energy: -164.395704 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -465.922153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.922153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.922153 (E_RNA) where: Base-Base interactions energy: -323.434 where: short stacking energy: -140.515 Base-Backbone interact. energy: -0.152 local terms energy: -142.335654 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -40.461 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -397.173115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.173115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.173115 (E_RNA) where: Base-Base interactions energy: -241.881 where: short stacking energy: -119.659 Base-Backbone interact. energy: -0.704 local terms energy: -154.588572 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -342.022415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.022415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.022415 (E_RNA) where: Base-Base interactions energy: -210.870 where: short stacking energy: -87.677 Base-Backbone interact. energy: -1.616 local terms energy: -129.535708 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -15.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -155.487772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.487772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.487772 (E_RNA) where: Base-Base interactions energy: -56.033 where: short stacking energy: -45.148 Base-Backbone interact. energy: -0.500 local terms energy: -98.954830 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: 8.501 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: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -148.363897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.363897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.363897 (E_RNA) where: Base-Base interactions energy: -48.628 where: short stacking energy: -47.323 Base-Backbone interact. energy: -0.601 local terms energy: -100.905752 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -36.203 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -3.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -563.860461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.860461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.860461 (E_RNA) where: Base-Base interactions energy: -393.756 where: short stacking energy: -154.509 Base-Backbone interact. energy: -0.235 local terms energy: -169.870109 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -34.925 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: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -559.332634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.332634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.332634 (E_RNA) where: Base-Base interactions energy: -381.141 where: short stacking energy: -167.123 Base-Backbone interact. energy: -0.132 local terms energy: -178.059677 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -52.068 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: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -516.218936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.218936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.218936 (E_RNA) where: Base-Base interactions energy: -360.765 where: short stacking energy: -157.683 Base-Backbone interact. energy: -0.397 local terms energy: -155.056292 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -7.715 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -499.613047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.613047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.613047 (E_RNA) where: Base-Base interactions energy: -340.964 where: short stacking energy: -132.249 Base-Backbone interact. energy: -0.823 local terms energy: -157.825817 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -503.537185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.537185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.537185 (E_RNA) where: Base-Base interactions energy: -343.763 where: short stacking energy: -144.762 Base-Backbone interact. energy: -0.797 local terms energy: -159.840806 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -465.744379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.744379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.744379 (E_RNA) where: Base-Base interactions energy: -309.531 where: short stacking energy: -132.261 Base-Backbone interact. energy: -0.523 local terms energy: -155.690257 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -34.576 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -24.667 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: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -408.051991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.051991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.051991 (E_RNA) where: Base-Base interactions energy: -278.360 where: short stacking energy: -121.393 Base-Backbone interact. energy: -0.666 local terms energy: -133.529317 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -29.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.503 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -330.947544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.947544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.947544 (E_RNA) where: Base-Base interactions energy: -202.153 where: short stacking energy: -91.046 Base-Backbone interact. energy: -0.494 local terms energy: -128.533545 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -16.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -146.020818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.020818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.020818 (E_RNA) where: Base-Base interactions energy: -46.576 where: short stacking energy: -40.480 Base-Backbone interact. energy: -0.422 local terms energy: -99.022348 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: 4.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -153.966629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.966629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.966629 (E_RNA) where: Base-Base interactions energy: -44.713 where: short stacking energy: -37.706 Base-Backbone interact. energy: -0.239 local terms energy: -109.014019 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -4.685 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: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -573.789757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.789757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.789757 (E_RNA) where: Base-Base interactions energy: -396.787 where: short stacking energy: -167.929 Base-Backbone interact. energy: -0.190 local terms energy: -176.813122 where: bonds (distance) C4'-P energy: -34.587 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -38.701 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: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -557.840567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.840567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.840567 (E_RNA) where: Base-Base interactions energy: -386.592 where: short stacking energy: -175.949 Base-Backbone interact. energy: -0.168 local terms energy: -171.080412 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -53.767 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: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -483.498561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.498561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.498561 (E_RNA) where: Base-Base interactions energy: -335.322 where: short stacking energy: -125.074 Base-Backbone interact. energy: -1.001 local terms energy: -147.174988 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -29.885 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: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -493.160726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.160726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.160726 (E_RNA) where: Base-Base interactions energy: -329.770 where: short stacking energy: -151.475 Base-Backbone interact. energy: -0.724 local terms energy: -162.667063 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -484.817610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.817610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.817610 (E_RNA) where: Base-Base interactions energy: -327.320 where: short stacking energy: -138.061 Base-Backbone interact. energy: -0.142 local terms energy: -157.355616 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -435.535378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.535378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.535378 (E_RNA) where: Base-Base interactions energy: -283.613 where: short stacking energy: -124.105 Base-Backbone interact. energy: -0.661 local terms energy: -151.261640 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -29.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -413.751337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.751337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.751337 (E_RNA) where: Base-Base interactions energy: -289.393 where: short stacking energy: -132.945 Base-Backbone interact. energy: -1.485 local terms energy: -122.873467 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -29.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -359.606574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.606574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.606574 (E_RNA) where: Base-Base interactions energy: -236.464 where: short stacking energy: -108.776 Base-Backbone interact. energy: -0.482 local terms energy: -122.659753 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -18.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -151.303070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.303070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.303070 (E_RNA) where: Base-Base interactions energy: -56.029 where: short stacking energy: -39.102 Base-Backbone interact. energy: 1.328 local terms energy: -96.601652 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -1.980 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: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -150.456736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.456736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.456736 (E_RNA) where: Base-Base interactions energy: -49.042 where: short stacking energy: -43.131 Base-Backbone interact. energy: 2.165 local terms energy: -103.578810 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -16.231 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: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -563.154889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.154889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.154889 (E_RNA) where: Base-Base interactions energy: -399.561 where: short stacking energy: -149.429 Base-Backbone interact. energy: 0.215 local terms energy: -163.808517 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -34.717 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -547.631806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.631806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.631806 (E_RNA) where: Base-Base interactions energy: -366.125 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.610 local terms energy: -180.896616 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -54.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -485.255874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.255874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.255874 (E_RNA) where: Base-Base interactions energy: -328.479 where: short stacking energy: -130.982 Base-Backbone interact. energy: 0.579 local terms energy: -157.355864 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -481.387874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.387874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.387874 (E_RNA) where: Base-Base interactions energy: -312.529 where: short stacking energy: -144.198 Base-Backbone interact. energy: -0.158 local terms energy: -168.700799 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -38.720 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -42.360 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: 202 Temperature: 1.100000 Total energy: -478.138280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.138280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.138280 (E_RNA) where: Base-Base interactions energy: -323.764 where: short stacking energy: -128.091 Base-Backbone interact. energy: -0.273 local terms energy: -154.101486 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -407.520980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.520980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.520980 (E_RNA) where: Base-Base interactions energy: -261.837 where: short stacking energy: -108.235 Base-Backbone interact. energy: -0.168 local terms energy: -145.515907 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -28.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -391.791504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.791504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.791504 (E_RNA) where: Base-Base interactions energy: -264.419 where: short stacking energy: -109.741 Base-Backbone interact. energy: 0.755 local terms energy: -128.127075 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -19.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -386.324327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.324327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.324327 (E_RNA) where: Base-Base interactions energy: -240.484 where: short stacking energy: -106.094 Base-Backbone interact. energy: -1.419 local terms energy: -144.420826 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -22.216 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: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -147.202541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.202541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.202541 (E_RNA) where: Base-Base interactions energy: -58.841 where: short stacking energy: -41.369 Base-Backbone interact. energy: -0.692 local terms energy: -87.824189 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: 7.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -156.435196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.435196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.435196 (E_RNA) where: Base-Base interactions energy: -58.501 where: short stacking energy: -38.197 Base-Backbone interact. energy: -1.626 local terms energy: -96.308507 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: 5.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -552.533262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.533262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.533262 (E_RNA) where: Base-Base interactions energy: -375.572 where: short stacking energy: -153.347 Base-Backbone interact. energy: -0.646 local terms energy: -176.460051 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -549.788700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.788700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.788700 (E_RNA) where: Base-Base interactions energy: -369.151 where: short stacking energy: -152.888 Base-Backbone interact. energy: -0.338 local terms energy: -181.518062 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -497.011086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.011086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.011086 (E_RNA) where: Base-Base interactions energy: -337.571 where: short stacking energy: -136.941 Base-Backbone interact. energy: -1.280 local terms energy: -158.160290 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -36.308 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: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -480.084512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.084512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.084512 (E_RNA) where: Base-Base interactions energy: -328.974 where: short stacking energy: -132.194 Base-Backbone interact. energy: -0.167 local terms energy: -150.943656 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -479.458365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.458365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.458365 (E_RNA) where: Base-Base interactions energy: -336.958 where: short stacking energy: -140.401 Base-Backbone interact. energy: -0.246 local terms energy: -142.254743 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -435.908246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.908246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.908246 (E_RNA) where: Base-Base interactions energy: -293.863 where: short stacking energy: -123.481 Base-Backbone interact. energy: -0.278 local terms energy: -141.767393 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -29.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -407.815510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.815510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.815510 (E_RNA) where: Base-Base interactions energy: -268.923 where: short stacking energy: -112.723 Base-Backbone interact. energy: -0.710 local terms energy: -138.183051 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -22.521 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: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -352.491551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.491551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.491551 (E_RNA) where: Base-Base interactions energy: -213.659 where: short stacking energy: -109.603 Base-Backbone interact. energy: -0.901 local terms energy: -137.931465 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -23.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -151.875391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.875391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.875391 (E_RNA) where: Base-Base interactions energy: -41.586 where: short stacking energy: -37.528 Base-Backbone interact. energy: 1.231 local terms energy: -111.521138 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -34.867 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: 0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -163.465378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.465378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.465378 (E_RNA) where: Base-Base interactions energy: -66.745 where: short stacking energy: -44.794 Base-Backbone interact. energy: 1.874 local terms energy: -98.595097 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: 4.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -576.191046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.191046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.191046 (E_RNA) where: Base-Base interactions energy: -395.508 where: short stacking energy: -175.142 Base-Backbone interact. energy: -0.666 local terms energy: -180.017508 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -56.315 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: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -557.278444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.278444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.278444 (E_RNA) where: Base-Base interactions energy: -382.933 where: short stacking energy: -147.066 Base-Backbone interact. energy: 1.412 local terms energy: -177.113732 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -34.681 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -25.340 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: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -496.670993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.670993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.670993 (E_RNA) where: Base-Base interactions energy: -330.111 where: short stacking energy: -143.948 Base-Backbone interact. energy: -1.070 local terms energy: -165.490221 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -479.456986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.456986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.456986 (E_RNA) where: Base-Base interactions energy: -323.122 where: short stacking energy: -138.074 Base-Backbone interact. energy: -0.041 local terms energy: -156.293580 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -470.485725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.485725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.485725 (E_RNA) where: Base-Base interactions energy: -315.672 where: short stacking energy: -134.735 Base-Backbone interact. energy: -1.273 local terms energy: -153.540079 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -416.166422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.166422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.166422 (E_RNA) where: Base-Base interactions energy: -285.227 where: short stacking energy: -124.705 Base-Backbone interact. energy: -0.671 local terms energy: -131.119433 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -30.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -399.696357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.696357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.696357 (E_RNA) where: Base-Base interactions energy: -269.942 where: short stacking energy: -131.409 Base-Backbone interact. energy: -0.260 local terms energy: -129.493938 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -29.694 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: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -311.807114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.807114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.807114 (E_RNA) where: Base-Base interactions energy: -184.593 where: short stacking energy: -76.521 Base-Backbone interact. energy: -0.010 local terms energy: -128.142876 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -13.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -155.619874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.619874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.619874 (E_RNA) where: Base-Base interactions energy: -65.863 where: short stacking energy: -42.107 Base-Backbone interact. energy: -2.007 local terms energy: -87.750195 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -0.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -156.545598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.545598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.545598 (E_RNA) where: Base-Base interactions energy: -66.179 where: short stacking energy: -52.112 Base-Backbone interact. energy: -0.451 local terms energy: -89.915356 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -1.529 tors. eta vs tors. theta energy: -9.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -571.502597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.502597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.502597 (E_RNA) where: Base-Base interactions energy: -385.152 where: short stacking energy: -180.071 Base-Backbone interact. energy: -0.057 local terms energy: -186.293707 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -56.769 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: 205 Temperature: 0.950000 Total energy: -546.833289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.833289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.833289 (E_RNA) where: Base-Base interactions energy: -385.556 where: short stacking energy: -155.051 Base-Backbone interact. energy: -0.547 local terms energy: -160.730836 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -41.529 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: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -509.595801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.595801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.595801 (E_RNA) where: Base-Base interactions energy: -347.204 where: short stacking energy: -145.938 Base-Backbone interact. energy: 1.528 local terms energy: -163.919653 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -473.108545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.108545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.108545 (E_RNA) where: Base-Base interactions energy: -310.473 where: short stacking energy: -126.005 Base-Backbone interact. energy: -0.016 local terms energy: -162.619491 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -35.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -453.714301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.714301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.714301 (E_RNA) where: Base-Base interactions energy: -306.097 where: short stacking energy: -127.271 Base-Backbone interact. energy: -0.909 local terms energy: -147.800465 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -408.545086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.545086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.545086 (E_RNA) where: Base-Base interactions energy: -265.008 where: short stacking energy: -110.835 Base-Backbone interact. energy: -0.141 local terms energy: -143.396141 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -22.652 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: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -427.321649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.321649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.321649 (E_RNA) where: Base-Base interactions energy: -279.636 where: short stacking energy: -115.895 Base-Backbone interact. energy: -0.354 local terms energy: -147.331345 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -313.761239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.761239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.761239 (E_RNA) where: Base-Base interactions energy: -191.003 where: short stacking energy: -91.751 Base-Backbone interact. energy: 4.393 local terms energy: -127.150794 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -20.230 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: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -160.045109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.045109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.045109 (E_RNA) where: Base-Base interactions energy: -59.222 where: short stacking energy: -38.736 Base-Backbone interact. energy: -1.289 local terms energy: -100.896866 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -1.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -152.346497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.346497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.346497 (E_RNA) where: Base-Base interactions energy: -59.319 where: short stacking energy: -50.212 Base-Backbone interact. energy: -0.510 local terms energy: -92.517272 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -10.786 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: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -575.541601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.541601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.541601 (E_RNA) where: Base-Base interactions energy: -407.160 where: short stacking energy: -154.508 Base-Backbone interact. energy: 0.903 local terms energy: -169.285096 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -27.703 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: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -558.593716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.593716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.593716 (E_RNA) where: Base-Base interactions energy: -380.233 where: short stacking energy: -177.182 Base-Backbone interact. energy: -0.078 local terms energy: -178.283033 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -39.273 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -55.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -512.417696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.417696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.417696 (E_RNA) where: Base-Base interactions energy: -341.751 where: short stacking energy: -147.839 Base-Backbone interact. energy: -0.767 local terms energy: -171.955628 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.056 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -473.198873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.198873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.198873 (E_RNA) where: Base-Base interactions energy: -312.216 where: short stacking energy: -127.632 Base-Backbone interact. energy: -0.166 local terms energy: -160.817307 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -28.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -476.061417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.061417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.061417 (E_RNA) where: Base-Base interactions energy: -317.553 where: short stacking energy: -122.182 Base-Backbone interact. energy: -0.719 local terms energy: -157.789418 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -418.618050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.618050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.618050 (E_RNA) where: Base-Base interactions energy: -262.119 where: short stacking energy: -119.796 Base-Backbone interact. energy: -0.240 local terms energy: -156.259394 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -17.738 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: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -390.471861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.471861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.471861 (E_RNA) where: Base-Base interactions energy: -261.463 where: short stacking energy: -109.097 Base-Backbone interact. energy: -0.728 local terms energy: -128.280877 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -25.199 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: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -283.318082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.318082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.318082 (E_RNA) where: Base-Base interactions energy: -159.111 where: short stacking energy: -82.848 Base-Backbone interact. energy: 1.399 local terms energy: -125.605395 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -19.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -169.109728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.109728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.109728 (E_RNA) where: Base-Base interactions energy: -58.898 where: short stacking energy: -47.177 Base-Backbone interact. energy: -0.499 local terms energy: -109.712764 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -1.431 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: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -148.970029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.970029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.970029 (E_RNA) where: Base-Base interactions energy: -59.486 where: short stacking energy: -39.485 Base-Backbone interact. energy: -0.730 local terms energy: -88.984752 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: 5.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -565.555426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.555426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.555426 (E_RNA) where: Base-Base interactions energy: -406.247 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.230 local terms energy: -159.201230 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -39.497 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -553.796069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.796069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.796069 (E_RNA) where: Base-Base interactions energy: -362.522 where: short stacking energy: -159.939 Base-Backbone interact. energy: -0.986 local terms energy: -190.287579 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -57.145 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: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -506.388721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.388721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.388721 (E_RNA) where: Base-Base interactions energy: -344.103 where: short stacking energy: -139.796 Base-Backbone interact. energy: 1.698 local terms energy: -163.983858 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -43.037 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: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -489.138324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.138324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.138324 (E_RNA) where: Base-Base interactions energy: -322.730 where: short stacking energy: -132.806 Base-Backbone interact. energy: -0.209 local terms energy: -166.198737 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -466.866304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.866304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.866304 (E_RNA) where: Base-Base interactions energy: -307.762 where: short stacking energy: -130.323 Base-Backbone interact. energy: -0.288 local terms energy: -158.816098 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -33.202 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: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -444.509544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.509544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.509544 (E_RNA) where: Base-Base interactions energy: -302.554 where: short stacking energy: -128.981 Base-Backbone interact. energy: -0.291 local terms energy: -142.436756 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -405.386458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.386458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.386458 (E_RNA) where: Base-Base interactions energy: -269.381 where: short stacking energy: -117.713 Base-Backbone interact. energy: -0.766 local terms energy: -135.238683 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -26.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -290.264052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.264052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.264052 (E_RNA) where: Base-Base interactions energy: -171.070 where: short stacking energy: -87.546 Base-Backbone interact. energy: 0.398 local terms energy: -119.591989 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -16.881 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: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -174.076968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.076968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.076968 (E_RNA) where: Base-Base interactions energy: -71.931 where: short stacking energy: -55.132 Base-Backbone interact. energy: -0.239 local terms energy: -101.907555 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -9.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -146.557581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.557581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.557581 (E_RNA) where: Base-Base interactions energy: -52.529 where: short stacking energy: -52.327 Base-Backbone interact. energy: 0.848 local terms energy: -94.876094 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -16.772 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: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -566.921418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.921418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.921418 (E_RNA) where: Base-Base interactions energy: -398.974 where: short stacking energy: -150.140 Base-Backbone interact. energy: 0.363 local terms energy: -168.310872 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -23.318 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: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -555.508303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.508303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.508303 (E_RNA) where: Base-Base interactions energy: -375.796 where: short stacking energy: -168.148 Base-Backbone interact. energy: -0.347 local terms energy: -179.365052 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -55.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -517.136944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.136944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.136944 (E_RNA) where: Base-Base interactions energy: -352.004 where: short stacking energy: -160.215 Base-Backbone interact. energy: -0.486 local terms energy: -164.725786 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -52.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -494.635113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.635113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.635113 (E_RNA) where: Base-Base interactions energy: -325.962 where: short stacking energy: -138.311 Base-Backbone interact. energy: -0.145 local terms energy: -168.528104 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -44.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -454.653009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.653009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.653009 (E_RNA) where: Base-Base interactions energy: -303.592 where: short stacking energy: -122.754 Base-Backbone interact. energy: -0.840 local terms energy: -150.221122 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -432.982159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.982159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.982159 (E_RNA) where: Base-Base interactions energy: -297.880 where: short stacking energy: -127.936 Base-Backbone interact. energy: 0.080 local terms energy: -135.539615 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -428.170865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.170865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.170865 (E_RNA) where: Base-Base interactions energy: -280.186 where: short stacking energy: -123.785 Base-Backbone interact. energy: -0.728 local terms energy: -147.257031 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -34.084 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: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -301.040308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.040308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.040308 (E_RNA) where: Base-Base interactions energy: -174.926 where: short stacking energy: -87.678 Base-Backbone interact. energy: -0.369 local terms energy: -125.745437 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -18.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -162.360848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.360848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.360848 (E_RNA) where: Base-Base interactions energy: -66.568 where: short stacking energy: -33.778 Base-Backbone interact. energy: -0.680 local terms energy: -95.112734 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: 4.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -146.386985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.386985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.386985 (E_RNA) where: Base-Base interactions energy: -51.814 where: short stacking energy: -37.066 Base-Backbone interact. energy: 0.685 local terms energy: -95.258403 where: bonds (distance) C4'-P energy: -11.882 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: 7.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -577.519830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.519830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.519830 (E_RNA) where: Base-Base interactions energy: -407.964 where: short stacking energy: -157.152 Base-Backbone interact. energy: -0.279 local terms energy: -169.276246 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -528.541913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.541913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.541913 (E_RNA) where: Base-Base interactions energy: -358.730 where: short stacking energy: -159.647 Base-Backbone interact. energy: -0.102 local terms energy: -169.710289 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -49.656 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: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -543.373183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.373183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.373183 (E_RNA) where: Base-Base interactions energy: -359.603 where: short stacking energy: -166.102 Base-Backbone interact. energy: -1.311 local terms energy: -182.459402 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -53.756 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: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -451.550827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.550827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.550827 (E_RNA) where: Base-Base interactions energy: -307.224 where: short stacking energy: -125.856 Base-Backbone interact. energy: 0.036 local terms energy: -144.362800 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -26.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -470.299188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.299188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.299188 (E_RNA) where: Base-Base interactions energy: -315.310 where: short stacking energy: -120.723 Base-Backbone interact. energy: -0.800 local terms energy: -154.189712 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -414.686608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.686608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.686608 (E_RNA) where: Base-Base interactions energy: -274.536 where: short stacking energy: -124.836 Base-Backbone interact. energy: -0.735 local terms energy: -139.742821 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -33.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -390.761415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.761415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.761415 (E_RNA) where: Base-Base interactions energy: -255.722 where: short stacking energy: -101.866 Base-Backbone interact. energy: -0.323 local terms energy: -134.814582 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -26.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -248.903597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.903597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.903597 (E_RNA) where: Base-Base interactions energy: -133.289 where: short stacking energy: -72.209 Base-Backbone interact. energy: -0.437 local terms energy: -115.177501 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -16.986 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: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -154.472218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.472218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.472218 (E_RNA) where: Base-Base interactions energy: -52.468 where: short stacking energy: -35.712 Base-Backbone interact. energy: 1.677 local terms energy: -103.698267 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -16.554 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: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -158.661771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.661771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.661771 (E_RNA) where: Base-Base interactions energy: -44.943 where: short stacking energy: -40.894 Base-Backbone interact. energy: -0.093 local terms energy: -113.625374 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: 0.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -566.569016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.569016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.569016 (E_RNA) where: Base-Base interactions energy: -397.122 where: short stacking energy: -163.213 Base-Backbone interact. energy: 0.006 local terms energy: -169.453406 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -535.797293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.797293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.797293 (E_RNA) where: Base-Base interactions energy: -365.306 where: short stacking energy: -161.549 Base-Backbone interact. energy: -0.723 local terms energy: -169.768652 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -531.650228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.650228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.650228 (E_RNA) where: Base-Base interactions energy: -370.429 where: short stacking energy: -168.872 Base-Backbone interact. energy: -0.055 local terms energy: -161.166018 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -54.761 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: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -439.436726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.436726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.436726 (E_RNA) where: Base-Base interactions energy: -280.370 where: short stacking energy: -116.935 Base-Backbone interact. energy: -0.373 local terms energy: -158.693885 where: bonds (distance) C4'-P energy: -35.134 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -33.708 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: 210 Temperature: 1.100000 Total energy: -458.218349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.218349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.218349 (E_RNA) where: Base-Base interactions energy: -310.833 where: short stacking energy: -114.835 Base-Backbone interact. energy: -0.080 local terms energy: -147.304772 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -20.815 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: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -418.926412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.926412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.926412 (E_RNA) where: Base-Base interactions energy: -265.642 where: short stacking energy: -119.136 Base-Backbone interact. energy: -1.157 local terms energy: -152.127172 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -409.340373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.340373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.340373 (E_RNA) where: Base-Base interactions energy: -279.603 where: short stacking energy: -112.096 Base-Backbone interact. energy: 1.172 local terms energy: -130.908980 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -32.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -276.851888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.851888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.851888 (E_RNA) where: Base-Base interactions energy: -155.013 where: short stacking energy: -90.870 Base-Backbone interact. energy: 0.803 local terms energy: -122.642488 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -19.858 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: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -159.287609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.287609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.287609 (E_RNA) where: Base-Base interactions energy: -53.476 where: short stacking energy: -44.206 Base-Backbone interact. energy: -1.272 local terms energy: -104.628847 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: 1.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -142.445780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.445780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.445780 (E_RNA) where: Base-Base interactions energy: -36.644 where: short stacking energy: -33.120 Base-Backbone interact. energy: -1.147 local terms energy: -105.023494 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -2.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -573.318862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.318862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.318862 (E_RNA) where: Base-Base interactions energy: -403.269 where: short stacking energy: -160.077 Base-Backbone interact. energy: 0.747 local terms energy: -170.796871 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -43.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -540.462603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.462603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.462603 (E_RNA) where: Base-Base interactions energy: -353.158 where: short stacking energy: -152.070 Base-Backbone interact. energy: -0.115 local terms energy: -188.423203 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -553.300263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.300263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.300263 (E_RNA) where: Base-Base interactions energy: -378.189 where: short stacking energy: -146.521 Base-Backbone interact. energy: 0.410 local terms energy: -175.520489 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -468.458093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.458093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.458093 (E_RNA) where: Base-Base interactions energy: -313.392 where: short stacking energy: -125.755 Base-Backbone interact. energy: 0.612 local terms energy: -155.678588 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -38.484 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: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -440.120757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.120757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.120757 (E_RNA) where: Base-Base interactions energy: -294.310 where: short stacking energy: -130.435 Base-Backbone interact. energy: 0.872 local terms energy: -146.683415 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -30.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -434.833316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.833316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.833316 (E_RNA) where: Base-Base interactions energy: -300.712 where: short stacking energy: -120.652 Base-Backbone interact. energy: -1.012 local terms energy: -133.110086 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -31.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -408.722334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.722334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.722334 (E_RNA) where: Base-Base interactions energy: -275.519 where: short stacking energy: -134.990 Base-Backbone interact. energy: -0.477 local terms energy: -132.726009 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -35.680 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: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -303.894647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.894647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.894647 (E_RNA) where: Base-Base interactions energy: -195.894 where: short stacking energy: -75.918 Base-Backbone interact. energy: 0.047 local terms energy: -108.047054 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -12.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -156.349646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.349646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.349646 (E_RNA) where: Base-Base interactions energy: -60.281 where: short stacking energy: -33.691 Base-Backbone interact. energy: 3.153 local terms energy: -99.221580 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: 11.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -156.565773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.565773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.565773 (E_RNA) where: Base-Base interactions energy: -64.558 where: short stacking energy: -57.619 Base-Backbone interact. energy: 1.287 local terms energy: -93.294459 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: 3.914 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: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -572.322057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.322057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.322057 (E_RNA) where: Base-Base interactions energy: -407.818 where: short stacking energy: -150.060 Base-Backbone interact. energy: -1.088 local terms energy: -163.415551 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -532.749259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.749259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.749259 (E_RNA) where: Base-Base interactions energy: -360.794 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.029 local terms energy: -171.926272 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -47.273 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: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -545.572724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.572724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.572724 (E_RNA) where: Base-Base interactions energy: -363.603 where: short stacking energy: -162.588 Base-Backbone interact. energy: -0.041 local terms energy: -181.928583 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -50.976 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: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -486.221885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.221885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.221885 (E_RNA) where: Base-Base interactions energy: -335.307 where: short stacking energy: -146.551 Base-Backbone interact. energy: -0.242 local terms energy: -150.672510 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -457.735592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.735592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.735592 (E_RNA) where: Base-Base interactions energy: -294.061 where: short stacking energy: -129.956 Base-Backbone interact. energy: -0.155 local terms energy: -163.520325 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -423.827710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.827710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.827710 (E_RNA) where: Base-Base interactions energy: -269.449 where: short stacking energy: -116.278 Base-Backbone interact. energy: 0.736 local terms energy: -156.633044 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -34.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -407.143626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.143626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.143626 (E_RNA) where: Base-Base interactions energy: -263.716 where: short stacking energy: -94.784 Base-Backbone interact. energy: -1.783 local terms energy: -141.644645 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -26.361 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: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -348.045440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.045440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.045440 (E_RNA) where: Base-Base interactions energy: -236.947 where: short stacking energy: -100.702 Base-Backbone interact. energy: -0.572 local terms energy: -111.029928 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -16.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -149.585724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.585724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.585724 (E_RNA) where: Base-Base interactions energy: -62.137 where: short stacking energy: -51.909 Base-Backbone interact. energy: -0.392 local terms energy: -88.671251 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: 1.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -142.887231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.887231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.887231 (E_RNA) where: Base-Base interactions energy: -52.860 where: short stacking energy: -50.224 Base-Backbone interact. energy: -0.897 local terms energy: -89.131003 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: 0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -573.339220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.339220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.339220 (E_RNA) where: Base-Base interactions energy: -401.495 where: short stacking energy: -161.820 Base-Backbone interact. energy: -0.863 local terms energy: -170.980905 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -558.271174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.271174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.271174 (E_RNA) where: Base-Base interactions energy: -378.984 where: short stacking energy: -172.370 Base-Backbone interact. energy: -0.110 local terms energy: -179.176700 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -53.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -516.354408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.354408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.354408 (E_RNA) where: Base-Base interactions energy: -353.511 where: short stacking energy: -140.367 Base-Backbone interact. energy: -0.849 local terms energy: -161.994378 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -487.849387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.849387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.849387 (E_RNA) where: Base-Base interactions energy: -321.911 where: short stacking energy: -135.865 Base-Backbone interact. energy: -0.529 local terms energy: -165.410057 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -457.933901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.933901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.933901 (E_RNA) where: Base-Base interactions energy: -304.728 where: short stacking energy: -126.275 Base-Backbone interact. energy: -0.221 local terms energy: -152.984459 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -31.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -434.058146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.058146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.058146 (E_RNA) where: Base-Base interactions energy: -289.880 where: short stacking energy: -126.647 Base-Backbone interact. energy: 0.473 local terms energy: -144.650221 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -32.967 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: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -403.525659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.525659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.525659 (E_RNA) where: Base-Base interactions energy: -267.047 where: short stacking energy: -114.327 Base-Backbone interact. energy: -0.181 local terms energy: -136.297328 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -25.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -352.707422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.707422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.707422 (E_RNA) where: Base-Base interactions energy: -211.401 where: short stacking energy: -97.337 Base-Backbone interact. energy: 0.512 local terms energy: -141.819036 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -22.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -170.537054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.537054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.537054 (E_RNA) where: Base-Base interactions energy: -65.705 where: short stacking energy: -38.682 Base-Backbone interact. energy: -0.982 local terms energy: -103.849983 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: 6.197 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: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -149.308029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.308029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.308029 (E_RNA) where: Base-Base interactions energy: -53.140 where: short stacking energy: -45.236 Base-Backbone interact. energy: -0.317 local terms energy: -95.851113 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -4.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -555.749093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.749093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.749093 (E_RNA) where: Base-Base interactions energy: -389.098 where: short stacking energy: -155.895 Base-Backbone interact. energy: 0.785 local terms energy: -167.515525 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -43.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -562.378293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.378293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.378293 (E_RNA) where: Base-Base interactions energy: -372.798 where: short stacking energy: -171.620 Base-Backbone interact. energy: -0.174 local terms energy: -189.406272 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -56.590 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: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -523.487138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.487138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.487138 (E_RNA) where: Base-Base interactions energy: -358.296 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.383 local terms energy: -167.192704 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.384 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -486.668476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.668476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.668476 (E_RNA) where: Base-Base interactions energy: -324.493 where: short stacking energy: -137.720 Base-Backbone interact. energy: -0.087 local terms energy: -162.088942 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -38.982 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: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -462.934397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.934397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.934397 (E_RNA) where: Base-Base interactions energy: -309.783 where: short stacking energy: -141.276 Base-Backbone interact. energy: -0.374 local terms energy: -152.777107 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -40.525 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: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -467.131960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.131960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.131960 (E_RNA) where: Base-Base interactions energy: -310.384 where: short stacking energy: -134.913 Base-Backbone interact. energy: -0.123 local terms energy: -156.625247 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -428.846021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.846021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.846021 (E_RNA) where: Base-Base interactions energy: -282.458 where: short stacking energy: -124.213 Base-Backbone interact. energy: -0.130 local terms energy: -146.258176 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -34.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -339.919199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.919199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.919199 (E_RNA) where: Base-Base interactions energy: -220.481 where: short stacking energy: -92.847 Base-Backbone interact. energy: 3.228 local terms energy: -122.666465 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -19.053 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: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -178.449445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.449445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.449445 (E_RNA) where: Base-Base interactions energy: -66.593 where: short stacking energy: -48.444 Base-Backbone interact. energy: -1.246 local terms energy: -110.609517 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -3.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -162.018431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.018431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.018431 (E_RNA) where: Base-Base interactions energy: -70.756 where: short stacking energy: -46.331 Base-Backbone interact. energy: -0.497 local terms energy: -90.765294 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: 7.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -558.438418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.438418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.438418 (E_RNA) where: Base-Base interactions energy: -391.508 where: short stacking energy: -153.795 Base-Backbone interact. energy: -2.200 local terms energy: -164.804464 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -556.619768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.619768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.619768 (E_RNA) where: Base-Base interactions energy: -376.897 where: short stacking energy: -165.846 Base-Backbone interact. energy: -0.013 local terms energy: -179.709720 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -56.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -532.012624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.012624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.012624 (E_RNA) where: Base-Base interactions energy: -352.052 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.056 local terms energy: -179.905365 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -56.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -485.414395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.414395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.414395 (E_RNA) where: Base-Base interactions energy: -316.364 where: short stacking energy: -141.397 Base-Backbone interact. energy: -0.024 local terms energy: -169.026272 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -37.910 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -40.021 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: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -471.441780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.441780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.441780 (E_RNA) where: Base-Base interactions energy: -323.504 where: short stacking energy: -118.128 Base-Backbone interact. energy: -0.165 local terms energy: -147.773236 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -38.496 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -34.940 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: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -458.309671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.309671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.309671 (E_RNA) where: Base-Base interactions energy: -306.751 where: short stacking energy: -138.362 Base-Backbone interact. energy: -0.212 local terms energy: -151.345859 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -18.145 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: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -432.539437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.539437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.539437 (E_RNA) where: Base-Base interactions energy: -294.390 where: short stacking energy: -122.736 Base-Backbone interact. energy: -0.496 local terms energy: -137.652936 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -310.852574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.852574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.852574 (E_RNA) where: Base-Base interactions energy: -192.538 where: short stacking energy: -82.158 Base-Backbone interact. energy: -1.070 local terms energy: -117.598324 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -9.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -152.951229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.951229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.951229 (E_RNA) where: Base-Base interactions energy: -73.052 where: short stacking energy: -42.103 Base-Backbone interact. energy: -0.386 local terms energy: -79.513363 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -12.643 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: 5.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -152.908904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.908904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.908904 (E_RNA) where: Base-Base interactions energy: -55.689 where: short stacking energy: -46.057 Base-Backbone interact. energy: 1.347 local terms energy: -98.810797 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: 0.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -574.478841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.478841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.478841 (E_RNA) where: Base-Base interactions energy: -380.453 where: short stacking energy: -175.358 Base-Backbone interact. energy: -0.070 local terms energy: -194.554982 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -54.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -550.289451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.289451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.289451 (E_RNA) where: Base-Base interactions energy: -382.847 where: short stacking energy: -151.800 Base-Backbone interact. energy: -1.031 local terms energy: -166.684098 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -502.005277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.005277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.005277 (E_RNA) where: Base-Base interactions energy: -331.055 where: short stacking energy: -143.089 Base-Backbone interact. energy: -0.776 local terms energy: -170.174924 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -23.565 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: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -500.282338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.282338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.282338 (E_RNA) where: Base-Base interactions energy: -330.265 where: short stacking energy: -132.361 Base-Backbone interact. energy: -0.352 local terms energy: -169.665035 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -42.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -474.264672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.264672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.264672 (E_RNA) where: Base-Base interactions energy: -308.522 where: short stacking energy: -139.052 Base-Backbone interact. energy: -0.423 local terms energy: -165.320077 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -38.092 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: 216 Temperature: 1.150000 Total energy: -443.412783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.412783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.412783 (E_RNA) where: Base-Base interactions energy: -295.169 where: short stacking energy: -121.962 Base-Backbone interact. energy: -0.551 local terms energy: -147.692295 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -33.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -427.147717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.147717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.147717 (E_RNA) where: Base-Base interactions energy: -296.849 where: short stacking energy: -125.091 Base-Backbone interact. energy: -1.024 local terms energy: -129.274421 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -31.259 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: 216 Temperature: 1.250000 Total energy: -331.761443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.761443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.761443 (E_RNA) where: Base-Base interactions energy: -206.398 where: short stacking energy: -93.223 Base-Backbone interact. energy: -0.707 local terms energy: -124.656619 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -11.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -160.840168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.840168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.840168 (E_RNA) where: Base-Base interactions energy: -72.410 where: short stacking energy: -45.426 Base-Backbone interact. energy: 0.032 local terms energy: -88.461743 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -11.907 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: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -138.428100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.428100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.428100 (E_RNA) where: Base-Base interactions energy: -52.825 where: short stacking energy: -37.731 Base-Backbone interact. energy: -1.780 local terms energy: -83.822467 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: 12.044 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: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -582.481791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.481791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.481791 (E_RNA) where: Base-Base interactions energy: -390.404 where: short stacking energy: -179.457 Base-Backbone interact. energy: -0.425 local terms energy: -191.652874 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -58.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -565.906594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.906594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.906594 (E_RNA) where: Base-Base interactions energy: -402.360 where: short stacking energy: -162.502 Base-Backbone interact. energy: -1.194 local terms energy: -162.352463 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -25.275 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: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -520.529111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.529111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.529111 (E_RNA) where: Base-Base interactions energy: -350.141 where: short stacking energy: -154.798 Base-Backbone interact. energy: -0.143 local terms energy: -170.245720 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -47.401 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: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -481.924408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.924408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.924408 (E_RNA) where: Base-Base interactions energy: -329.735 where: short stacking energy: -147.997 Base-Backbone interact. energy: -1.350 local terms energy: -150.839144 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -31.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -455.002478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.002478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.002478 (E_RNA) where: Base-Base interactions energy: -307.913 where: short stacking energy: -136.714 Base-Backbone interact. energy: -0.630 local terms energy: -146.459209 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -38.742 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: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -422.819367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.819367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.819367 (E_RNA) where: Base-Base interactions energy: -271.958 where: short stacking energy: -113.470 Base-Backbone interact. energy: -1.196 local terms energy: -149.665476 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -30.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -431.242065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.242065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.242065 (E_RNA) where: Base-Base interactions energy: -283.089 where: short stacking energy: -115.340 Base-Backbone interact. energy: 0.777 local terms energy: -148.930319 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -29.609 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: 217 Temperature: 1.250000 Total energy: -367.412605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.412605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.412605 (E_RNA) where: Base-Base interactions energy: -238.380 where: short stacking energy: -91.070 Base-Backbone interact. energy: 0.784 local terms energy: -129.816723 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -21.555 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: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -187.890687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.890687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.890687 (E_RNA) where: Base-Base interactions energy: -83.666 where: short stacking energy: -64.387 Base-Backbone interact. energy: -0.846 local terms energy: -103.379231 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -8.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -180.636327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.636327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.636327 (E_RNA) where: Base-Base interactions energy: -90.344 where: short stacking energy: -42.795 Base-Backbone interact. energy: -1.012 local terms energy: -89.280474 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: 7.772 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: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -553.065606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.065606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.065606 (E_RNA) where: Base-Base interactions energy: -393.409 where: short stacking energy: -152.786 Base-Backbone interact. energy: 0.583 local terms energy: -160.239604 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -24.352 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: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -564.674815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.674815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.674815 (E_RNA) where: Base-Base interactions energy: -374.324 where: short stacking energy: -180.298 Base-Backbone interact. energy: -0.487 local terms energy: -193.000825 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -61.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.138 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -511.462709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.462709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.462709 (E_RNA) where: Base-Base interactions energy: -344.078 where: short stacking energy: -140.972 Base-Backbone interact. energy: -0.105 local terms energy: -167.280026 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -41.955 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: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -465.740771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.740771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.740771 (E_RNA) where: Base-Base interactions energy: -324.172 where: short stacking energy: -127.985 Base-Backbone interact. energy: -2.014 local terms energy: -139.554689 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -32.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -467.093290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.093290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.093290 (E_RNA) where: Base-Base interactions energy: -323.382 where: short stacking energy: -133.961 Base-Backbone interact. energy: -0.290 local terms energy: -143.420964 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -34.670 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: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -412.328798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.328798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.328798 (E_RNA) where: Base-Base interactions energy: -283.002 where: short stacking energy: -115.969 Base-Backbone interact. energy: -0.665 local terms energy: -128.784724 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -404.359918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.359918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.359918 (E_RNA) where: Base-Base interactions energy: -256.360 where: short stacking energy: -106.965 Base-Backbone interact. energy: -0.218 local terms energy: -147.782417 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -22.549 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: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -322.782592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.782592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.782592 (E_RNA) where: Base-Base interactions energy: -205.714 where: short stacking energy: -86.582 Base-Backbone interact. energy: -0.365 local terms energy: -116.703084 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -16.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -164.456040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.456040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.456040 (E_RNA) where: Base-Base interactions energy: -68.498 where: short stacking energy: -55.701 Base-Backbone interact. energy: -0.823 local terms energy: -95.134458 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -3.457 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: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -148.422779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.422779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.422779 (E_RNA) where: Base-Base interactions energy: -42.837 where: short stacking energy: -39.401 Base-Backbone interact. energy: -1.440 local terms energy: -104.145753 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -2.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -561.638925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.638925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.638925 (E_RNA) where: Base-Base interactions energy: -403.105 where: short stacking energy: -156.322 Base-Backbone interact. energy: -0.302 local terms energy: -158.231381 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -39.292 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: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -517.128809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.128809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.128809 (E_RNA) where: Base-Base interactions energy: -350.372 where: short stacking energy: -166.624 Base-Backbone interact. energy: -0.192 local terms energy: -168.456536 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.892 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -539.658191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.658191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.658191 (E_RNA) where: Base-Base interactions energy: -361.697 where: short stacking energy: -164.679 Base-Backbone interact. energy: -0.312 local terms energy: -177.648934 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -462.766541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.766541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.766541 (E_RNA) where: Base-Base interactions energy: -313.477 where: short stacking energy: -134.185 Base-Backbone interact. energy: -0.199 local terms energy: -149.237434 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -17.612 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: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -469.369059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.369059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.369059 (E_RNA) where: Base-Base interactions energy: -304.999 where: short stacking energy: -119.242 Base-Backbone interact. energy: 0.578 local terms energy: -164.947904 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -413.970575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.970575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.970575 (E_RNA) where: Base-Base interactions energy: -290.804 where: short stacking energy: -125.190 Base-Backbone interact. energy: -0.490 local terms energy: -122.976773 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: -30.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -429.475001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.475001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.475001 (E_RNA) where: Base-Base interactions energy: -291.845 where: short stacking energy: -124.014 Base-Backbone interact. energy: 0.946 local terms energy: -138.575682 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -300.200949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.200949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.200949 (E_RNA) where: Base-Base interactions energy: -193.704 where: short stacking energy: -73.759 Base-Backbone interact. energy: -0.988 local terms energy: -105.508913 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -2.079 tors. eta vs tors. theta energy: -14.685 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: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -168.668146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.668146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.668146 (E_RNA) where: Base-Base interactions energy: -51.370 where: short stacking energy: -46.909 Base-Backbone interact. energy: 0.187 local terms energy: -117.485400 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -10.406 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: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -146.986222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.986222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.986222 (E_RNA) where: Base-Base interactions energy: -45.004 where: short stacking energy: -39.201 Base-Backbone interact. energy: -0.645 local terms energy: -104.621055 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -0.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.284 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -565.974933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.974933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.974933 (E_RNA) where: Base-Base interactions energy: -391.131 where: short stacking energy: -157.240 Base-Backbone interact. energy: -1.000 local terms energy: -173.844276 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -523.211581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.211581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.211581 (E_RNA) where: Base-Base interactions energy: -343.329 where: short stacking energy: -149.617 Base-Backbone interact. energy: -0.347 local terms energy: -179.535816 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -47.121 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: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -524.987219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.987219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.987219 (E_RNA) where: Base-Base interactions energy: -356.504 where: short stacking energy: -156.306 Base-Backbone interact. energy: 0.222 local terms energy: -168.704858 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -492.754880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.754880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.754880 (E_RNA) where: Base-Base interactions energy: -332.313 where: short stacking energy: -129.651 Base-Backbone interact. energy: -0.514 local terms energy: -159.927831 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -460.772886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.772886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.772886 (E_RNA) where: Base-Base interactions energy: -322.074 where: short stacking energy: -126.276 Base-Backbone interact. energy: 0.271 local terms energy: -138.969610 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -32.904 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: 220 Temperature: 1.150000 Total energy: -434.632104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.632104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.632104 (E_RNA) where: Base-Base interactions energy: -284.571 where: short stacking energy: -134.719 Base-Backbone interact. energy: -0.196 local terms energy: -149.865116 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -426.255976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.255976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.255976 (E_RNA) where: Base-Base interactions energy: -276.326 where: short stacking energy: -104.108 Base-Backbone interact. energy: -2.395 local terms energy: -147.535750 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -30.331 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: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -245.421494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.421494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.421494 (E_RNA) where: Base-Base interactions energy: -133.496 where: short stacking energy: -75.203 Base-Backbone interact. energy: 0.460 local terms energy: -112.639669 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -8.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -169.729649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.729649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.729649 (E_RNA) where: Base-Base interactions energy: -74.637 where: short stacking energy: -56.172 Base-Backbone interact. energy: 0.583 local terms energy: -95.675682 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -10.629 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -1.906 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: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -159.118525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.118525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.118525 (E_RNA) where: Base-Base interactions energy: -47.197 where: short stacking energy: -43.273 Base-Backbone interact. energy: -0.857 local terms energy: -111.064691 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -5.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -573.432186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.432186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.432186 (E_RNA) where: Base-Base interactions energy: -397.763 where: short stacking energy: -153.698 Base-Backbone interact. energy: -1.024 local terms energy: -174.645440 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -555.957045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.957045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.957045 (E_RNA) where: Base-Base interactions energy: -378.743 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.124 local terms energy: -177.105159 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -502.948836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.948836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.948836 (E_RNA) where: Base-Base interactions energy: -338.364 where: short stacking energy: -146.184 Base-Backbone interact. energy: -0.664 local terms energy: -163.920452 where: bonds (distance) C4'-P energy: -33.827 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -524.607431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.607431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.607431 (E_RNA) where: Base-Base interactions energy: -359.583 where: short stacking energy: -155.150 Base-Backbone interact. energy: -0.073 local terms energy: -164.951642 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -44.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -459.948390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.948390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.948390 (E_RNA) where: Base-Base interactions energy: -309.238 where: short stacking energy: -129.339 Base-Backbone interact. energy: -0.348 local terms energy: -150.362464 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -37.484 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -432.269379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.269379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.269379 (E_RNA) where: Base-Base interactions energy: -281.771 where: short stacking energy: -122.896 Base-Backbone interact. energy: -0.075 local terms energy: -150.423136 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -37.489 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: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -439.133875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.133875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.133875 (E_RNA) where: Base-Base interactions energy: -292.701 where: short stacking energy: -121.184 Base-Backbone interact. energy: -1.355 local terms energy: -145.078819 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -219.740597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.740597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.740597 (E_RNA) where: Base-Base interactions energy: -119.611 where: short stacking energy: -68.173 Base-Backbone interact. energy: -0.084 local terms energy: -100.045054 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: -6.164 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: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -166.174880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.174880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.174880 (E_RNA) where: Base-Base interactions energy: -58.207 where: short stacking energy: -50.542 Base-Backbone interact. energy: -1.116 local terms energy: -106.851353 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -35.702 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -153.569217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.569217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.569217 (E_RNA) where: Base-Base interactions energy: -56.944 where: short stacking energy: -52.965 Base-Backbone interact. energy: -0.836 local terms energy: -95.789549 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -579.925232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.925232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.925232 (E_RNA) where: Base-Base interactions energy: -414.460 where: short stacking energy: -167.890 Base-Backbone interact. energy: 6.088 local terms energy: -171.552517 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -544.004214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.004214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.004214 (E_RNA) where: Base-Base interactions energy: -376.163 where: short stacking energy: -170.382 Base-Backbone interact. energy: -0.047 local terms energy: -168.336782 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -54.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -504.927832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.927832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.927832 (E_RNA) where: Base-Base interactions energy: -334.560 where: short stacking energy: -142.286 Base-Backbone interact. energy: -0.387 local terms energy: -169.980857 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -486.357873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.357873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.357873 (E_RNA) where: Base-Base interactions energy: -324.586 where: short stacking energy: -141.136 Base-Backbone interact. energy: 1.521 local terms energy: -163.292221 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -43.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -441.205984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.205984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.205984 (E_RNA) where: Base-Base interactions energy: -306.123 where: short stacking energy: -110.251 Base-Backbone interact. energy: 8.317 local terms energy: -143.399852 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -26.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -436.145714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.145714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.145714 (E_RNA) where: Base-Base interactions energy: -287.477 where: short stacking energy: -124.175 Base-Backbone interact. energy: -0.730 local terms energy: -148.575351 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -425.381796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.381796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.381796 (E_RNA) where: Base-Base interactions energy: -280.108 where: short stacking energy: -127.576 Base-Backbone interact. energy: -0.329 local terms energy: -144.944768 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -34.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -229.962233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.962233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.962233 (E_RNA) where: Base-Base interactions energy: -140.880 where: short stacking energy: -66.414 Base-Backbone interact. energy: 0.023 local terms energy: -89.104541 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: -5.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -164.799335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.799335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.799335 (E_RNA) where: Base-Base interactions energy: -55.238 where: short stacking energy: -37.414 Base-Backbone interact. energy: -1.057 local terms energy: -108.504273 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -2.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -155.437112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.437112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.437112 (E_RNA) where: Base-Base interactions energy: -67.472 where: short stacking energy: -30.944 Base-Backbone interact. energy: 2.303 local terms energy: -90.777010 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: 9.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -581.017261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.017261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.017261 (E_RNA) where: Base-Base interactions energy: -419.401 where: short stacking energy: -148.674 Base-Backbone interact. energy: -0.519 local terms energy: -161.829533 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -17.168 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: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -557.469951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.469951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.469951 (E_RNA) where: Base-Base interactions energy: -380.976 where: short stacking energy: -172.304 Base-Backbone interact. energy: -0.113 local terms energy: -176.380906 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -58.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -507.059634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.059634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.059634 (E_RNA) where: Base-Base interactions energy: -325.904 where: short stacking energy: -142.030 Base-Backbone interact. energy: -0.042 local terms energy: -181.113679 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -493.382706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.382706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.382706 (E_RNA) where: Base-Base interactions energy: -323.940 where: short stacking energy: -140.854 Base-Backbone interact. energy: -0.116 local terms energy: -169.327137 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -33.234 flat angles C4'-P-C4' energy: -37.228 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -457.164214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.164214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.164214 (E_RNA) where: Base-Base interactions energy: -311.183 where: short stacking energy: -128.176 Base-Backbone interact. energy: -0.440 local terms energy: -145.541036 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -32.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -439.390162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.390162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.390162 (E_RNA) where: Base-Base interactions energy: -298.171 where: short stacking energy: -132.545 Base-Backbone interact. energy: -1.425 local terms energy: -139.794497 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -33.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -440.184342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.184342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.184342 (E_RNA) where: Base-Base interactions energy: -301.042 where: short stacking energy: -111.800 Base-Backbone interact. energy: 2.266 local terms energy: -141.409118 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -233.850910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.850910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.850910 (E_RNA) where: Base-Base interactions energy: -122.631 where: short stacking energy: -56.064 Base-Backbone interact. energy: -1.306 local terms energy: -109.913665 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -7.687 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: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -188.777657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.777657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.777657 (E_RNA) where: Base-Base interactions energy: -80.655 where: short stacking energy: -51.058 Base-Backbone interact. energy: 0.201 local terms energy: -108.324133 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: 2.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -162.929693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.929693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.929693 (E_RNA) where: Base-Base interactions energy: -70.889 where: short stacking energy: -60.738 Base-Backbone interact. energy: -0.393 local terms energy: -91.647713 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -15.043 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: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -568.632436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.632436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.632436 (E_RNA) where: Base-Base interactions energy: -403.643 where: short stacking energy: -150.155 Base-Backbone interact. energy: -0.550 local terms energy: -164.439934 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -34.872 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -25.090 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: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -569.387885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.387885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.387885 (E_RNA) where: Base-Base interactions energy: -384.346 where: short stacking energy: -174.908 Base-Backbone interact. energy: -0.806 local terms energy: -184.332368 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -55.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -495.734282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.734282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.734282 (E_RNA) where: Base-Base interactions energy: -329.419 where: short stacking energy: -145.534 Base-Backbone interact. energy: 1.509 local terms energy: -167.843416 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -505.041289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.041289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.041289 (E_RNA) where: Base-Base interactions energy: -329.747 where: short stacking energy: -152.044 Base-Backbone interact. energy: -0.280 local terms energy: -175.014778 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -38.161 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -468.359084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.359084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.359084 (E_RNA) where: Base-Base interactions energy: -298.480 where: short stacking energy: -138.105 Base-Backbone interact. energy: 0.081 local terms energy: -169.960537 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -38.809 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: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -394.032970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.032970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.032970 (E_RNA) where: Base-Base interactions energy: -262.173 where: short stacking energy: -105.924 Base-Backbone interact. energy: 1.370 local terms energy: -133.230349 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -22.779 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: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -444.454520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.454520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.454520 (E_RNA) where: Base-Base interactions energy: -308.439 where: short stacking energy: -129.267 Base-Backbone interact. energy: 0.755 local terms energy: -138.578960 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.809 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -246.413022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.413022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.413022 (E_RNA) where: Base-Base interactions energy: -127.035 where: short stacking energy: -58.914 Base-Backbone interact. energy: -0.071 local terms energy: -119.307398 where: bonds (distance) C4'-P energy: -39.499 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -3.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -167.593670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.593670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.593670 (E_RNA) where: Base-Base interactions energy: -49.136 where: short stacking energy: -47.004 Base-Backbone interact. energy: -0.685 local terms energy: -117.772078 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -9.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -151.339125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.339125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.339125 (E_RNA) where: Base-Base interactions energy: -48.649 where: short stacking energy: -36.552 Base-Backbone interact. energy: 0.507 local terms energy: -103.197159 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -0.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -564.742671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.742671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.742671 (E_RNA) where: Base-Base interactions energy: -398.343 where: short stacking energy: -158.620 Base-Backbone interact. energy: 1.023 local terms energy: -167.423615 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -16.512 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: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -552.366401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.366401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.366401 (E_RNA) where: Base-Base interactions energy: -373.543 where: short stacking energy: -168.652 Base-Backbone interact. energy: -0.003 local terms energy: -178.820354 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -54.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -514.107190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.107190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.107190 (E_RNA) where: Base-Base interactions energy: -341.796 where: short stacking energy: -148.556 Base-Backbone interact. energy: -1.110 local terms energy: -171.201050 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -41.844 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: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -506.074623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.074623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.074623 (E_RNA) where: Base-Base interactions energy: -339.128 where: short stacking energy: -158.019 Base-Backbone interact. energy: -0.421 local terms energy: -166.525752 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -450.875915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.875915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.875915 (E_RNA) where: Base-Base interactions energy: -287.241 where: short stacking energy: -138.995 Base-Backbone interact. energy: -0.480 local terms energy: -163.155050 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -413.998833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.998833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.998833 (E_RNA) where: Base-Base interactions energy: -272.658 where: short stacking energy: -126.046 Base-Backbone interact. energy: -0.534 local terms energy: -140.806847 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -378.561787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.561787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.561787 (E_RNA) where: Base-Base interactions energy: -248.481 where: short stacking energy: -99.299 Base-Backbone interact. energy: -0.813 local terms energy: -129.267995 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -21.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -155.901863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.901863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.901863 (E_RNA) where: Base-Base interactions energy: -54.331 where: short stacking energy: -37.519 Base-Backbone interact. energy: 2.380 local terms energy: -103.950834 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: 6.139 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: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -150.101415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.101415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.101415 (E_RNA) where: Base-Base interactions energy: -61.627 where: short stacking energy: -36.192 Base-Backbone interact. energy: 0.068 local terms energy: -88.542660 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: 8.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -141.267539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.267539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.267539 (E_RNA) where: Base-Base interactions energy: -43.883 where: short stacking energy: -37.088 Base-Backbone interact. energy: 0.192 local terms energy: -98.021024 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: 4.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -578.674055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.674055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.674055 (E_RNA) where: Base-Base interactions energy: -381.275 where: short stacking energy: -169.034 Base-Backbone interact. energy: -0.628 local terms energy: -196.771352 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -60.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -537.594536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.594536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.594536 (E_RNA) where: Base-Base interactions energy: -367.235 where: short stacking energy: -153.459 Base-Backbone interact. energy: -0.736 local terms energy: -169.623509 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -39.540 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: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -506.565659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.565659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.565659 (E_RNA) where: Base-Base interactions energy: -333.218 where: short stacking energy: -138.471 Base-Backbone interact. energy: -0.830 local terms energy: -172.930034 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -491.437786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.437786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.437786 (E_RNA) where: Base-Base interactions energy: -316.394 where: short stacking energy: -148.542 Base-Backbone interact. energy: -0.207 local terms energy: -174.837456 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -468.733293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.733293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.733293 (E_RNA) where: Base-Base interactions energy: -310.875 where: short stacking energy: -154.899 Base-Backbone interact. energy: -0.194 local terms energy: -157.663592 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -442.140211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.140211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.140211 (E_RNA) where: Base-Base interactions energy: -289.569 where: short stacking energy: -124.442 Base-Backbone interact. energy: 0.837 local terms energy: -153.407318 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -391.218316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.218316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.218316 (E_RNA) where: Base-Base interactions energy: -252.565 where: short stacking energy: -101.669 Base-Backbone interact. energy: -0.501 local terms energy: -138.152049 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -31.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -171.496568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.496568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.496568 (E_RNA) where: Base-Base interactions energy: -75.479 where: short stacking energy: -50.493 Base-Backbone interact. energy: -1.316 local terms energy: -94.701526 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -4.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -151.269439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.269439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.269439 (E_RNA) where: Base-Base interactions energy: -62.703 where: short stacking energy: -39.381 Base-Backbone interact. energy: 0.648 local terms energy: -89.213772 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: 1.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -148.732606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.732606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.732606 (E_RNA) where: Base-Base interactions energy: -57.039 where: short stacking energy: -32.834 Base-Backbone interact. energy: 2.603 local terms energy: -94.296246 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -0.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -561.605006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.605006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.605006 (E_RNA) where: Base-Base interactions energy: -372.682 where: short stacking energy: -178.849 Base-Backbone interact. energy: 0.190 local terms energy: -189.112912 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -41.489 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -60.162 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: 227 Temperature: 0.950000 Total energy: -520.268013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.268013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.268013 (E_RNA) where: Base-Base interactions energy: -341.662 where: short stacking energy: -159.193 Base-Backbone interact. energy: -1.478 local terms energy: -177.128201 where: bonds (distance) C4'-P energy: -35.292 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -51.268 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: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -523.984131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.984131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.984131 (E_RNA) where: Base-Base interactions energy: -354.160 where: short stacking energy: -152.102 Base-Backbone interact. energy: 3.828 local terms energy: -173.652581 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -40.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -468.058908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.058908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.058908 (E_RNA) where: Base-Base interactions energy: -302.364 where: short stacking energy: -135.549 Base-Backbone interact. energy: -0.234 local terms energy: -165.460801 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -460.266621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.266621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.266621 (E_RNA) where: Base-Base interactions energy: -312.619 where: short stacking energy: -123.298 Base-Backbone interact. energy: 0.431 local terms energy: -148.079220 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -427.308808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.308808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.308808 (E_RNA) where: Base-Base interactions energy: -279.978 where: short stacking energy: -122.260 Base-Backbone interact. energy: -0.415 local terms energy: -146.916107 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -34.124 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: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -384.117417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.117417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.117417 (E_RNA) where: Base-Base interactions energy: -246.089 where: short stacking energy: -100.642 Base-Backbone interact. energy: -0.565 local terms energy: -137.463829 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -27.232 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: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -170.905610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.905610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.905610 (E_RNA) where: Base-Base interactions energy: -66.027 where: short stacking energy: -57.963 Base-Backbone interact. energy: -0.660 local terms energy: -104.219022 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -13.778 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: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -164.439501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.439501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.439501 (E_RNA) where: Base-Base interactions energy: -60.579 where: short stacking energy: -37.102 Base-Backbone interact. energy: -0.159 local terms energy: -103.702241 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -1.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -150.944127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.944127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.944127 (E_RNA) where: Base-Base interactions energy: -62.156 where: short stacking energy: -44.425 Base-Backbone interact. energy: -1.732 local terms energy: -87.055883 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: 5.369 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: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -553.826309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.826309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.826309 (E_RNA) where: Base-Base interactions energy: -370.144 where: short stacking energy: -170.459 Base-Backbone interact. energy: -0.165 local terms energy: -183.638074 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -527.456074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.456074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.456074 (E_RNA) where: Base-Base interactions energy: -363.424 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.208 local terms energy: -163.823391 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -547.168488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.168488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.168488 (E_RNA) where: Base-Base interactions energy: -379.454 where: short stacking energy: -150.650 Base-Backbone interact. energy: 0.661 local terms energy: -169.032687 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -39.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -463.020570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.020570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.020570 (E_RNA) where: Base-Base interactions energy: -312.355 where: short stacking energy: -132.955 Base-Backbone interact. energy: -0.629 local terms energy: -150.037094 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -29.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -482.208977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.208977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.208977 (E_RNA) where: Base-Base interactions energy: -328.420 where: short stacking energy: -127.930 Base-Backbone interact. energy: -0.238 local terms energy: -153.550876 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -29.233 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: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -439.272786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.272786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.272786 (E_RNA) where: Base-Base interactions energy: -292.819 where: short stacking energy: -137.779 Base-Backbone interact. energy: -0.538 local terms energy: -146.989330 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -390.963879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.963879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.963879 (E_RNA) where: Base-Base interactions energy: -266.247 where: short stacking energy: -102.937 Base-Backbone interact. energy: -0.202 local terms energy: -124.514747 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -18.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -170.370816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.370816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.370816 (E_RNA) where: Base-Base interactions energy: -57.661 where: short stacking energy: -45.616 Base-Backbone interact. energy: -0.665 local terms energy: -112.044849 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -5.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -163.159844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.159844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.159844 (E_RNA) where: Base-Base interactions energy: -47.982 where: short stacking energy: -41.116 Base-Backbone interact. energy: -0.518 local terms energy: -114.660429 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -7.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -153.729991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.729991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.729991 (E_RNA) where: Base-Base interactions energy: -58.277 where: short stacking energy: -45.207 Base-Backbone interact. energy: -0.636 local terms energy: -94.817548 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -20.414 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: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -554.755734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.755734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.755734 (E_RNA) where: Base-Base interactions energy: -366.683 where: short stacking energy: -175.388 Base-Backbone interact. energy: 0.225 local terms energy: -189.329669 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -55.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -554.255471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.255471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.255471 (E_RNA) where: Base-Base interactions energy: -380.664 where: short stacking energy: -151.817 Base-Backbone interact. energy: -0.430 local terms energy: -173.161805 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -517.521349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.521349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.521349 (E_RNA) where: Base-Base interactions energy: -355.912 where: short stacking energy: -157.401 Base-Backbone interact. energy: 0.425 local terms energy: -162.034320 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -47.912 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: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -507.665850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.665850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.665850 (E_RNA) where: Base-Base interactions energy: -347.615 where: short stacking energy: -143.734 Base-Backbone interact. energy: -0.309 local terms energy: -159.741197 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -465.232247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.232247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.232247 (E_RNA) where: Base-Base interactions energy: -317.962 where: short stacking energy: -131.133 Base-Backbone interact. energy: -0.374 local terms energy: -147.546307 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -16.242 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: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -439.275738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.275738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.275738 (E_RNA) where: Base-Base interactions energy: -307.795 where: short stacking energy: -130.609 Base-Backbone interact. energy: 3.725 local terms energy: -139.035972 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -32.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.830 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -375.998068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.998068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.998068 (E_RNA) where: Base-Base interactions energy: -244.432 where: short stacking energy: -99.986 Base-Backbone interact. energy: 0.222 local terms energy: -131.787554 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -35.014 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -183.701066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.701066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.701066 (E_RNA) where: Base-Base interactions energy: -64.829 where: short stacking energy: -51.425 Base-Backbone interact. energy: -0.519 local terms energy: -118.353285 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -10.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -172.633177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.633177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.633177 (E_RNA) where: Base-Base interactions energy: -59.402 where: short stacking energy: -46.448 Base-Backbone interact. energy: -0.130 local terms energy: -115.700317 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -18.400 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: 2.599 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -151.350334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.350334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.350334 (E_RNA) where: Base-Base interactions energy: -51.183 where: short stacking energy: -24.663 Base-Backbone interact. energy: -0.733 local terms energy: -99.434567 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: 9.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -560.705846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.705846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.705846 (E_RNA) where: Base-Base interactions energy: -396.921 where: short stacking energy: -150.890 Base-Backbone interact. energy: 2.934 local terms energy: -166.719170 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -41.140 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: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -550.729621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.729621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.729621 (E_RNA) where: Base-Base interactions energy: -374.860 where: short stacking energy: -169.577 Base-Backbone interact. energy: -0.159 local terms energy: -175.710467 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -53.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -509.204128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.204128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.204128 (E_RNA) where: Base-Base interactions energy: -347.385 where: short stacking energy: -152.356 Base-Backbone interact. energy: -0.423 local terms energy: -161.395995 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -44.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -501.186782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.186782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.186782 (E_RNA) where: Base-Base interactions energy: -329.858 where: short stacking energy: -148.611 Base-Backbone interact. energy: -0.283 local terms energy: -171.045906 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -460.307459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.307459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.307459 (E_RNA) where: Base-Base interactions energy: -301.407 where: short stacking energy: -134.281 Base-Backbone interact. energy: -0.896 local terms energy: -158.003909 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -36.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -427.117333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.117333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.117333 (E_RNA) where: Base-Base interactions energy: -274.426 where: short stacking energy: -113.326 Base-Backbone interact. energy: -0.461 local terms energy: -152.848114 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -20.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -413.402999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.402999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.402999 (E_RNA) where: Base-Base interactions energy: -264.926 where: short stacking energy: -119.328 Base-Backbone interact. energy: -0.049 local terms energy: -149.217791 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -34.935 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -175.635335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.635335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.635335 (E_RNA) where: Base-Base interactions energy: -63.575 where: short stacking energy: -44.437 Base-Backbone interact. energy: 0.994 local terms energy: -113.054564 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: 1.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -152.796388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.796388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.796388 (E_RNA) where: Base-Base interactions energy: -54.006 where: short stacking energy: -37.369 Base-Backbone interact. energy: -0.510 local terms energy: -98.280679 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: 10.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -153.975349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.975349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.975349 (E_RNA) where: Base-Base interactions energy: -56.047 where: short stacking energy: -43.836 Base-Backbone interact. energy: -0.793 local terms energy: -97.938470 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -16.355 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: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -562.757693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.757693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.757693 (E_RNA) where: Base-Base interactions energy: -397.579 where: short stacking energy: -159.005 Base-Backbone interact. energy: -0.234 local terms energy: -165.081306 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -544.298495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.298495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.298495 (E_RNA) where: Base-Base interactions energy: -379.262 where: short stacking energy: -152.251 Base-Backbone interact. energy: -0.289 local terms energy: -164.748031 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -35.623 flat angles C4'-P-C4' energy: -39.892 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -537.579155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.579155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.579155 (E_RNA) where: Base-Base interactions energy: -368.880 where: short stacking energy: -157.636 Base-Backbone interact. energy: -0.854 local terms energy: -168.195026 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -514.707100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.707100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.707100 (E_RNA) where: Base-Base interactions energy: -348.688 where: short stacking energy: -146.097 Base-Backbone interact. energy: -0.875 local terms energy: -165.144630 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -40.416 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: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -450.562725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.562725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.562725 (E_RNA) where: Base-Base interactions energy: -299.720 where: short stacking energy: -136.584 Base-Backbone interact. energy: -0.598 local terms energy: -150.245141 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -417.170299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.170299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.170299 (E_RNA) where: Base-Base interactions energy: -271.743 where: short stacking energy: -121.863 Base-Backbone interact. energy: 0.183 local terms energy: -148.160994 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -38.323 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.550 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -414.830521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.830521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.830521 (E_RNA) where: Base-Base interactions energy: -273.155 where: short stacking energy: -120.509 Base-Backbone interact. energy: -0.655 local terms energy: -141.020273 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -26.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -172.646807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.646807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.646807 (E_RNA) where: Base-Base interactions energy: -61.599 where: short stacking energy: -47.717 Base-Backbone interact. energy: 0.892 local terms energy: -111.939427 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -2.892 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: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -155.623917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.623917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.623917 (E_RNA) where: Base-Base interactions energy: -52.804 where: short stacking energy: -45.063 Base-Backbone interact. energy: -0.570 local terms energy: -102.249960 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: 2.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -140.942078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.942078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.942078 (E_RNA) where: Base-Base interactions energy: -45.981 where: short stacking energy: -32.260 Base-Backbone interact. energy: -1.350 local terms energy: -93.998768 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: 8.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -568.786293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.786293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.786293 (E_RNA) where: Base-Base interactions energy: -394.810 where: short stacking energy: -152.229 Base-Backbone interact. energy: 0.429 local terms energy: -174.404552 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -518.604691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.604691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.604691 (E_RNA) where: Base-Base interactions energy: -351.826 where: short stacking energy: -145.271 Base-Backbone interact. energy: -0.448 local terms energy: -166.330543 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -26.026 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: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -539.868472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.868472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.868472 (E_RNA) where: Base-Base interactions energy: -367.366 where: short stacking energy: -158.871 Base-Backbone interact. energy: -0.255 local terms energy: -173.289017 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -497.300291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.300291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.300291 (E_RNA) where: Base-Base interactions energy: -346.301 where: short stacking energy: -147.695 Base-Backbone interact. energy: -0.236 local terms energy: -152.406337 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -477.067066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.067066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.067066 (E_RNA) where: Base-Base interactions energy: -315.056 where: short stacking energy: -152.345 Base-Backbone interact. energy: -0.050 local terms energy: -161.960743 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -395.422309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.422309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.422309 (E_RNA) where: Base-Base interactions energy: -249.675 where: short stacking energy: -115.647 Base-Backbone interact. energy: -0.912 local terms energy: -148.090368 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -23.718 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: 3.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -400.583925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.583925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.583925 (E_RNA) where: Base-Base interactions energy: -266.211 where: short stacking energy: -120.031 Base-Backbone interact. energy: -0.725 local terms energy: -133.648026 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -26.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -170.024622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.024622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.024622 (E_RNA) where: Base-Base interactions energy: -64.282 where: short stacking energy: -41.439 Base-Backbone interact. energy: -0.289 local terms energy: -105.453725 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -7.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -172.314085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.314085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.314085 (E_RNA) where: Base-Base interactions energy: -68.520 where: short stacking energy: -65.006 Base-Backbone interact. energy: 0.884 local terms energy: -104.678244 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -6.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -165.327709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.327709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.327709 (E_RNA) where: Base-Base interactions energy: -58.051 where: short stacking energy: -55.365 Base-Backbone interact. energy: 0.090 local terms energy: -107.366313 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -11.226 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: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -564.564588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.564588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.564588 (E_RNA) where: Base-Base interactions energy: -403.088 where: short stacking energy: -151.733 Base-Backbone interact. energy: 0.556 local terms energy: -162.032402 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -554.900997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.900997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.900997 (E_RNA) where: Base-Base interactions energy: -374.528 where: short stacking energy: -168.907 Base-Backbone interact. energy: -0.034 local terms energy: -180.485472 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -52.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -508.904274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.904274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.904274 (E_RNA) where: Base-Base interactions energy: -331.394 where: short stacking energy: -149.174 Base-Backbone interact. energy: -0.416 local terms energy: -177.094043 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -48.098 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: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -499.468065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.468065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.468065 (E_RNA) where: Base-Base interactions energy: -336.517 where: short stacking energy: -143.639 Base-Backbone interact. energy: -0.380 local terms energy: -162.571188 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -42.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -481.447480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.447480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.447480 (E_RNA) where: Base-Base interactions energy: -319.279 where: short stacking energy: -141.035 Base-Backbone interact. energy: -1.364 local terms energy: -160.804519 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -431.600029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.600029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.600029 (E_RNA) where: Base-Base interactions energy: -286.147 where: short stacking energy: -126.295 Base-Backbone interact. energy: -0.184 local terms energy: -145.269221 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -31.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -379.651310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.651310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.651310 (E_RNA) where: Base-Base interactions energy: -260.928 where: short stacking energy: -104.774 Base-Backbone interact. energy: -0.521 local terms energy: -119.249372 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -7.473 tors. eta vs tors. theta energy: -23.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -167.076097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.076097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.076097 (E_RNA) where: Base-Base interactions energy: -67.056 where: short stacking energy: -47.260 Base-Backbone interact. energy: -0.108 local terms energy: -99.911581 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -2.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -158.096377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.096377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.096377 (E_RNA) where: Base-Base interactions energy: -74.075 where: short stacking energy: -33.248 Base-Backbone interact. energy: -1.663 local terms energy: -82.357783 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: 15.797 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: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -144.694234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.694234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.694234 (E_RNA) where: Base-Base interactions energy: -42.456 where: short stacking energy: -26.819 Base-Backbone interact. energy: -0.662 local terms energy: -101.576563 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -0.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -567.408610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.408610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.408610 (E_RNA) where: Base-Base interactions energy: -376.926 where: short stacking energy: -166.278 Base-Backbone interact. energy: -0.678 local terms energy: -191.878932 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -550.619508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.619508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.619508 (E_RNA) where: Base-Base interactions energy: -386.545 where: short stacking energy: -150.426 Base-Backbone interact. energy: -1.089 local terms energy: -162.985029 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -503.734126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.734126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.734126 (E_RNA) where: Base-Base interactions energy: -338.959 where: short stacking energy: -139.228 Base-Backbone interact. energy: -0.983 local terms energy: -164.820527 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -37.348 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -473.682662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.682662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.682662 (E_RNA) where: Base-Base interactions energy: -310.036 where: short stacking energy: -131.823 Base-Backbone interact. energy: -0.240 local terms energy: -163.406780 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -45.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -466.746518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.746518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.746518 (E_RNA) where: Base-Base interactions energy: -309.864 where: short stacking energy: -139.884 Base-Backbone interact. energy: 0.410 local terms energy: -157.293112 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -448.112030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.112030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.112030 (E_RNA) where: Base-Base interactions energy: -300.590 where: short stacking energy: -130.238 Base-Backbone interact. energy: -0.148 local terms energy: -147.374148 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -394.556457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.556457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.556457 (E_RNA) where: Base-Base interactions energy: -265.415 where: short stacking energy: -109.593 Base-Backbone interact. energy: -0.871 local terms energy: -128.367315 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -21.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -171.553025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.553025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.553025 (E_RNA) where: Base-Base interactions energy: -55.761 where: short stacking energy: -51.133 Base-Backbone interact. energy: -0.482 local terms energy: -115.310559 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -7.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -157.467541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.467541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.467541 (E_RNA) where: Base-Base interactions energy: -45.520 where: short stacking energy: -44.578 Base-Backbone interact. energy: -0.563 local terms energy: -111.384069 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -20.918 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: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -154.801530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.801530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.801530 (E_RNA) where: Base-Base interactions energy: -51.977 where: short stacking energy: -36.659 Base-Backbone interact. energy: -1.742 local terms energy: -101.082502 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -35.876 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: 0.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -563.019698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.019698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.019698 (E_RNA) where: Base-Base interactions energy: -375.102 where: short stacking energy: -164.315 Base-Backbone interact. energy: -0.067 local terms energy: -188.171774 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -554.951414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.951414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.951414 (E_RNA) where: Base-Base interactions energy: -397.884 where: short stacking energy: -145.355 Base-Backbone interact. energy: -0.368 local terms energy: -156.699398 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -39.715 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: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -504.433033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.433033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.433033 (E_RNA) where: Base-Base interactions energy: -344.658 where: short stacking energy: -147.525 Base-Backbone interact. energy: -0.242 local terms energy: -159.532674 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -471.437445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.437445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.437445 (E_RNA) where: Base-Base interactions energy: -301.049 where: short stacking energy: -120.470 Base-Backbone interact. energy: -1.460 local terms energy: -169.106502 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -26.385 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: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -489.919369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.919369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.919369 (E_RNA) where: Base-Base interactions energy: -329.881 where: short stacking energy: -150.968 Base-Backbone interact. energy: -0.046 local terms energy: -159.992375 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -411.380919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.380919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.380919 (E_RNA) where: Base-Base interactions energy: -275.238 where: short stacking energy: -108.898 Base-Backbone interact. energy: -0.397 local terms energy: -135.745905 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -410.225839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.225839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.225839 (E_RNA) where: Base-Base interactions energy: -262.150 where: short stacking energy: -111.466 Base-Backbone interact. energy: -0.315 local terms energy: -147.761132 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -32.464 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: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -183.579732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.579732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.579732 (E_RNA) where: Base-Base interactions energy: -74.179 where: short stacking energy: -58.311 Base-Backbone interact. energy: -0.774 local terms energy: -108.627460 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -3.685 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: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -156.979026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.979026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.979026 (E_RNA) where: Base-Base interactions energy: -37.466 where: short stacking energy: -37.666 Base-Backbone interact. energy: -1.859 local terms energy: -117.654305 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: 1.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -154.012722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.012722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.012722 (E_RNA) where: Base-Base interactions energy: -72.022 where: short stacking energy: -48.442 Base-Backbone interact. energy: 0.129 local terms energy: -82.119586 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: 5.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -566.242111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.242111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.242111 (E_RNA) where: Base-Base interactions energy: -401.078 where: short stacking energy: -161.496 Base-Backbone interact. energy: -0.881 local terms energy: -164.745016 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -39.466 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -546.963752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.963752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.963752 (E_RNA) where: Base-Base interactions energy: -374.349 where: short stacking energy: -157.566 Base-Backbone interact. energy: -0.144 local terms energy: -172.647189 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -36.869 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -497.388744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.388744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.388744 (E_RNA) where: Base-Base interactions energy: -336.974 where: short stacking energy: -148.415 Base-Backbone interact. energy: -0.616 local terms energy: -159.799056 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -42.510 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: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -490.424433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.424433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.424433 (E_RNA) where: Base-Base interactions energy: -332.119 where: short stacking energy: -135.582 Base-Backbone interact. energy: -0.449 local terms energy: -158.317826 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -25.660 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: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -518.329562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.329562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.329562 (E_RNA) where: Base-Base interactions energy: -349.089 where: short stacking energy: -152.745 Base-Backbone interact. energy: 0.081 local terms energy: -169.321930 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -23.752 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: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -403.261450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.261450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.261450 (E_RNA) where: Base-Base interactions energy: -257.284 where: short stacking energy: -112.610 Base-Backbone interact. energy: -0.052 local terms energy: -145.925065 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -31.256 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: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -409.051641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.051641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.051641 (E_RNA) where: Base-Base interactions energy: -275.274 where: short stacking energy: -124.765 Base-Backbone interact. energy: -0.791 local terms energy: -132.986791 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -28.962 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: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -176.868608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.868608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.868608 (E_RNA) where: Base-Base interactions energy: -58.165 where: short stacking energy: -50.905 Base-Backbone interact. energy: 1.291 local terms energy: -119.994686 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -25.783 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: 236 Temperature: 1.300000 Total energy: -151.199722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.199722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.199722 (E_RNA) where: Base-Base interactions energy: -55.546 where: short stacking energy: -49.837 Base-Backbone interact. energy: -1.070 local terms energy: -96.127996 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -18.037 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: 1.544 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -147.467983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.467983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.467983 (E_RNA) where: Base-Base interactions energy: -54.348 where: short stacking energy: -46.372 Base-Backbone interact. energy: -0.732 local terms energy: -92.388435 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: 0.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -568.810320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.810320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.810320 (E_RNA) where: Base-Base interactions energy: -406.950 where: short stacking energy: -151.916 Base-Backbone interact. energy: -0.189 local terms energy: -161.671524 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -22.795 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: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -553.753050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.753050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.753050 (E_RNA) where: Base-Base interactions energy: -381.360 where: short stacking energy: -157.136 Base-Backbone interact. energy: -0.619 local terms energy: -172.484227 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -484.299299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.299299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.299299 (E_RNA) where: Base-Base interactions energy: -326.647 where: short stacking energy: -148.944 Base-Backbone interact. energy: -0.214 local terms energy: -157.809139 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -491.032793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.032793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.032793 (E_RNA) where: Base-Base interactions energy: -333.290 where: short stacking energy: -144.827 Base-Backbone interact. energy: -0.589 local terms energy: -157.153780 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -40.761 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: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -469.825299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.825299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.825299 (E_RNA) where: Base-Base interactions energy: -320.545 where: short stacking energy: -131.650 Base-Backbone interact. energy: -0.857 local terms energy: -148.422919 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -400.898518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.898518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.898518 (E_RNA) where: Base-Base interactions energy: -256.774 where: short stacking energy: -116.415 Base-Backbone interact. energy: -0.349 local terms energy: -143.776037 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -28.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -412.641698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.641698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.641698 (E_RNA) where: Base-Base interactions energy: -271.966 where: short stacking energy: -117.271 Base-Backbone interact. energy: -0.640 local terms energy: -140.035871 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -27.218 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: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -191.903585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.903585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.903585 (E_RNA) where: Base-Base interactions energy: -86.492 where: short stacking energy: -55.040 Base-Backbone interact. energy: -0.583 local terms energy: -104.829242 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -5.096 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: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -160.024644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.024644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.024644 (E_RNA) where: Base-Base interactions energy: -76.004 where: short stacking energy: -49.116 Base-Backbone interact. energy: -0.834 local terms energy: -83.186628 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -4.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -150.290791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.290791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.290791 (E_RNA) where: Base-Base interactions energy: -44.913 where: short stacking energy: -32.278 Base-Backbone interact. energy: 0.160 local terms energy: -105.537145 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -3.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -563.568053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.568053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.568053 (E_RNA) where: Base-Base interactions energy: -400.970 where: short stacking energy: -158.339 Base-Backbone interact. energy: -0.527 local terms energy: -162.071188 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -43.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -558.003957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.003957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.003957 (E_RNA) where: Base-Base interactions energy: -379.370 where: short stacking energy: -167.585 Base-Backbone interact. energy: -0.100 local terms energy: -178.534615 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -37.471 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -52.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -497.127544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.127544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.127544 (E_RNA) where: Base-Base interactions energy: -323.369 where: short stacking energy: -155.196 Base-Backbone interact. energy: -0.623 local terms energy: -173.630505 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -483.628521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.628521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.628521 (E_RNA) where: Base-Base interactions energy: -321.960 where: short stacking energy: -142.441 Base-Backbone interact. energy: 0.681 local terms energy: -162.348884 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -475.496003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.496003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.496003 (E_RNA) where: Base-Base interactions energy: -333.881 where: short stacking energy: -131.778 Base-Backbone interact. energy: -0.188 local terms energy: -141.427092 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -421.297060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.297060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.297060 (E_RNA) where: Base-Base interactions energy: -273.413 where: short stacking energy: -133.757 Base-Backbone interact. energy: 1.337 local terms energy: -149.221166 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -37.555 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -28.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -397.672707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.672707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.672707 (E_RNA) where: Base-Base interactions energy: -260.923 where: short stacking energy: -127.770 Base-Backbone interact. energy: 0.340 local terms energy: -137.089175 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -32.010 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: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -188.433320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.433320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.433320 (E_RNA) where: Base-Base interactions energy: -83.785 where: short stacking energy: -52.268 Base-Backbone interact. energy: 0.496 local terms energy: -105.143778 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -0.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -181.816123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.816123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.816123 (E_RNA) where: Base-Base interactions energy: -69.654 where: short stacking energy: -40.715 Base-Backbone interact. energy: -0.834 local terms energy: -111.328333 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -4.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -166.552321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.552321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.552321 (E_RNA) where: Base-Base interactions energy: -73.738 where: short stacking energy: -29.807 Base-Backbone interact. energy: -1.825 local terms energy: -92.877495 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: 9.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.888 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -567.435025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.435025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.435025 (E_RNA) where: Base-Base interactions energy: -389.547 where: short stacking energy: -154.166 Base-Backbone interact. energy: -0.417 local terms energy: -177.470165 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -42.983 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: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -549.423834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.423834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.423834 (E_RNA) where: Base-Base interactions energy: -359.319 where: short stacking energy: -159.673 Base-Backbone interact. energy: -0.076 local terms energy: -190.028657 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -53.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -494.557313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.557313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.557313 (E_RNA) where: Base-Base interactions energy: -330.195 where: short stacking energy: -145.903 Base-Backbone interact. energy: -0.166 local terms energy: -165.753212 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -481.446971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.446971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.446971 (E_RNA) where: Base-Base interactions energy: -324.058 where: short stacking energy: -135.726 Base-Backbone interact. energy: -1.169 local terms energy: -156.220448 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -22.620 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: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -499.098828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.098828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.098828 (E_RNA) where: Base-Base interactions energy: -330.973 where: short stacking energy: -141.490 Base-Backbone interact. energy: -0.243 local terms energy: -167.882683 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -47.060 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: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -435.395728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.395728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.395728 (E_RNA) where: Base-Base interactions energy: -295.758 where: short stacking energy: -132.337 Base-Backbone interact. energy: -0.229 local terms energy: -139.408565 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -20.302 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: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -381.119835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.119835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.119835 (E_RNA) where: Base-Base interactions energy: -251.230 where: short stacking energy: -106.331 Base-Backbone interact. energy: 3.435 local terms energy: -133.325310 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -20.496 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: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -183.004708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.004708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.004708 (E_RNA) where: Base-Base interactions energy: -64.869 where: short stacking energy: -60.962 Base-Backbone interact. energy: 1.109 local terms energy: -119.244112 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -4.376 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: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -175.946792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.946792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.946792 (E_RNA) where: Base-Base interactions energy: -55.439 where: short stacking energy: -41.182 Base-Backbone interact. energy: -0.330 local terms energy: -120.177608 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -1.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -156.739257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.739257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.739257 (E_RNA) where: Base-Base interactions energy: -48.231 where: short stacking energy: -24.835 Base-Backbone interact. energy: 1.956 local terms energy: -110.464025 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: 5.113 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: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -548.145049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.145049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.145049 (E_RNA) where: Base-Base interactions energy: -365.372 where: short stacking energy: -159.647 Base-Backbone interact. energy: -0.029 local terms energy: -182.744049 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -558.410734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.410734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.410734 (E_RNA) where: Base-Base interactions energy: -390.768 where: short stacking energy: -139.544 Base-Backbone interact. energy: -0.625 local terms energy: -167.017978 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -504.006926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.006926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.006926 (E_RNA) where: Base-Base interactions energy: -340.509 where: short stacking energy: -150.883 Base-Backbone interact. energy: -0.415 local terms energy: -163.082911 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -493.470238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.470238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.470238 (E_RNA) where: Base-Base interactions energy: -330.231 where: short stacking energy: -137.682 Base-Backbone interact. energy: -1.415 local terms energy: -161.824188 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -17.344 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: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -482.979383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.979383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.979383 (E_RNA) where: Base-Base interactions energy: -315.113 where: short stacking energy: -134.411 Base-Backbone interact. energy: -0.286 local terms energy: -167.581236 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -41.831 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: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -443.473850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.473850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.473850 (E_RNA) where: Base-Base interactions energy: -292.371 where: short stacking energy: -128.675 Base-Backbone interact. energy: -0.451 local terms energy: -150.652074 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -33.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -397.369144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.369144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.369144 (E_RNA) where: Base-Base interactions energy: -263.876 where: short stacking energy: -112.190 Base-Backbone interact. energy: -0.095 local terms energy: -133.398516 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -15.034 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: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -186.073873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.073873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.073873 (E_RNA) where: Base-Base interactions energy: -67.324 where: short stacking energy: -58.621 Base-Backbone interact. energy: -0.181 local terms energy: -118.568689 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -9.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -162.789145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.789145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.789145 (E_RNA) where: Base-Base interactions energy: -65.436 where: short stacking energy: -48.455 Base-Backbone interact. energy: -0.462 local terms energy: -96.890278 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -6.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -153.030132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.030132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.030132 (E_RNA) where: Base-Base interactions energy: -66.740 where: short stacking energy: -44.457 Base-Backbone interact. energy: 0.286 local terms energy: -86.575942 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: 2.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -557.973529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.973529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.973529 (E_RNA) where: Base-Base interactions energy: -379.142 where: short stacking energy: -164.000 Base-Backbone interact. energy: 1.035 local terms energy: -179.866027 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -48.008 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: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -553.557835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.557835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.557835 (E_RNA) where: Base-Base interactions energy: -392.973 where: short stacking energy: -150.333 Base-Backbone interact. energy: -1.125 local terms energy: -159.459248 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -42.930 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: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -489.417543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.417543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.417543 (E_RNA) where: Base-Base interactions energy: -319.195 where: short stacking energy: -146.820 Base-Backbone interact. energy: -1.104 local terms energy: -169.119230 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -40.581 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: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -487.644857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.644857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.644857 (E_RNA) where: Base-Base interactions energy: -330.739 where: short stacking energy: -149.253 Base-Backbone interact. energy: -0.173 local terms energy: -156.732186 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -42.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -470.005519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.005519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.005519 (E_RNA) where: Base-Base interactions energy: -309.585 where: short stacking energy: -145.081 Base-Backbone interact. energy: -0.638 local terms energy: -159.819948 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -44.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -409.454729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.454729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.454729 (E_RNA) where: Base-Base interactions energy: -249.491 where: short stacking energy: -127.471 Base-Backbone interact. energy: 0.216 local terms energy: -160.179667 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -410.340524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.340524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.340524 (E_RNA) where: Base-Base interactions energy: -254.962 where: short stacking energy: -106.782 Base-Backbone interact. energy: -0.025 local terms energy: -155.353605 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -26.433 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: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -177.429155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.429155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.429155 (E_RNA) where: Base-Base interactions energy: -75.026 where: short stacking energy: -45.427 Base-Backbone interact. energy: -1.098 local terms energy: -101.305619 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -1.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -160.116202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.116202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.116202 (E_RNA) where: Base-Base interactions energy: -67.263 where: short stacking energy: -49.185 Base-Backbone interact. energy: 0.237 local terms energy: -93.089318 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -15.240 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: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -148.643961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.643961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.643961 (E_RNA) where: Base-Base interactions energy: -47.730 where: short stacking energy: -28.068 Base-Backbone interact. energy: -1.025 local terms energy: -100.541899 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: 3.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -569.723991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.723991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.723991 (E_RNA) where: Base-Base interactions energy: -389.801 where: short stacking energy: -152.365 Base-Backbone interact. energy: -0.558 local terms energy: -179.365004 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -548.901083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.901083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.901083 (E_RNA) where: Base-Base interactions energy: -368.244 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.119 local terms energy: -180.538371 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -48.174 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: 242 Temperature: 1.000000 Total energy: -482.976547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.976547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.976547 (E_RNA) where: Base-Base interactions energy: -311.827 where: short stacking energy: -136.172 Base-Backbone interact. energy: -0.293 local terms energy: -170.934971 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -468.923390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.923390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.923390 (E_RNA) where: Base-Base interactions energy: -305.797 where: short stacking energy: -152.406 Base-Backbone interact. energy: 0.284 local terms energy: -163.409681 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -483.911131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.911131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.911131 (E_RNA) where: Base-Base interactions energy: -333.944 where: short stacking energy: -144.412 Base-Backbone interact. energy: 0.739 local terms energy: -150.706803 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -414.911397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.911397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.911397 (E_RNA) where: Base-Base interactions energy: -276.165 where: short stacking energy: -113.537 Base-Backbone interact. energy: -0.057 local terms energy: -138.689889 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -21.304 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: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -389.771197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.771197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.771197 (E_RNA) where: Base-Base interactions energy: -252.181 where: short stacking energy: -111.998 Base-Backbone interact. energy: -0.604 local terms energy: -136.986024 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -30.999 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: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -221.624009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.624009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.624009 (E_RNA) where: Base-Base interactions energy: -116.436 where: short stacking energy: -50.767 Base-Backbone interact. energy: -0.892 local terms energy: -106.408085 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -2.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.113 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -165.331266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.331266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.331266 (E_RNA) where: Base-Base interactions energy: -57.596 where: short stacking energy: -52.345 Base-Backbone interact. energy: 1.347 local terms energy: -109.082252 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -2.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -171.472612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.472612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.472612 (E_RNA) where: Base-Base interactions energy: -70.279 where: short stacking energy: -44.890 Base-Backbone interact. energy: -0.801 local terms energy: -100.391978 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: 3.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -577.811571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.811571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.811571 (E_RNA) where: Base-Base interactions energy: -407.983 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.414 local terms energy: -169.414577 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -570.544633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.544633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.544633 (E_RNA) where: Base-Base interactions energy: -382.954 where: short stacking energy: -156.785 Base-Backbone interact. energy: -0.570 local terms energy: -187.020693 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -50.794 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: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -488.270601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.270601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.270601 (E_RNA) where: Base-Base interactions energy: -335.044 where: short stacking energy: -144.366 Base-Backbone interact. energy: -0.846 local terms energy: -152.381076 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -19.729 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: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -494.860943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.860943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.860943 (E_RNA) where: Base-Base interactions energy: -333.544 where: short stacking energy: -153.562 Base-Backbone interact. energy: 0.320 local terms energy: -161.636281 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -469.683153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.683153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.683153 (E_RNA) where: Base-Base interactions energy: -310.709 where: short stacking energy: -141.179 Base-Backbone interact. energy: -0.843 local terms energy: -158.131395 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -21.294 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: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -428.212937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.212937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.212937 (E_RNA) where: Base-Base interactions energy: -285.333 where: short stacking energy: -134.814 Base-Backbone interact. energy: -1.966 local terms energy: -140.914216 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -21.738 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: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -392.092589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.092589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.092589 (E_RNA) where: Base-Base interactions energy: -249.864 where: short stacking energy: -108.909 Base-Backbone interact. energy: -0.323 local terms energy: -141.906524 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -23.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -238.954211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.954211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.954211 (E_RNA) where: Base-Base interactions energy: -130.534 where: short stacking energy: -55.663 Base-Backbone interact. energy: 1.151 local terms energy: -109.570627 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: 2.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -162.859419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.859419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.859419 (E_RNA) where: Base-Base interactions energy: -93.967 where: short stacking energy: -61.937 Base-Backbone interact. energy: -0.516 local terms energy: -68.376627 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: 6.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -195.014772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.014772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.014772 (E_RNA) where: Base-Base interactions energy: -94.150 where: short stacking energy: -55.445 Base-Backbone interact. energy: -0.603 local terms energy: -100.262406 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: 0.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -557.139500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.139500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.139500 (E_RNA) where: Base-Base interactions energy: -367.255 where: short stacking energy: -163.184 Base-Backbone interact. energy: -0.418 local terms energy: -189.467457 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -53.435 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: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -556.482692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.482692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.482692 (E_RNA) where: Base-Base interactions energy: -399.807 where: short stacking energy: -156.201 Base-Backbone interact. energy: -0.309 local terms energy: -156.365978 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -44.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -528.396696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.396696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.396696 (E_RNA) where: Base-Base interactions energy: -346.920 where: short stacking energy: -169.607 Base-Backbone interact. energy: -0.731 local terms energy: -184.032450 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -52.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.287 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -479.537472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.537472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.537472 (E_RNA) where: Base-Base interactions energy: -312.812 where: short stacking energy: -137.056 Base-Backbone interact. energy: -0.258 local terms energy: -166.467842 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -44.531 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: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -448.453891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.453891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.453891 (E_RNA) where: Base-Base interactions energy: -291.996 where: short stacking energy: -135.239 Base-Backbone interact. energy: -0.150 local terms energy: -156.307998 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -437.188732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.188732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.188732 (E_RNA) where: Base-Base interactions energy: -277.339 where: short stacking energy: -130.720 Base-Backbone interact. energy: -0.872 local terms energy: -158.978560 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -384.010920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.010920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.010920 (E_RNA) where: Base-Base interactions energy: -251.658 where: short stacking energy: -99.322 Base-Backbone interact. energy: -3.093 local terms energy: -129.259598 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -15.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -247.629497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.629497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.629497 (E_RNA) where: Base-Base interactions energy: -140.235 where: short stacking energy: -74.388 Base-Backbone interact. energy: -0.273 local terms energy: -107.337105 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -8.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -155.539137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.539137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.539137 (E_RNA) where: Base-Base interactions energy: -66.472 where: short stacking energy: -53.445 Base-Backbone interact. energy: -1.161 local terms energy: -87.905857 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: 3.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -160.348191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.348191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.348191 (E_RNA) where: Base-Base interactions energy: -49.894 where: short stacking energy: -45.906 Base-Backbone interact. energy: -0.381 local terms energy: -110.072753 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -16.165 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: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -572.090314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.090314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.090314 (E_RNA) where: Base-Base interactions energy: -390.664 where: short stacking energy: -173.021 Base-Backbone interact. energy: -0.136 local terms energy: -183.964943 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.675 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -549.795893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.795893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.795893 (E_RNA) where: Base-Base interactions energy: -393.938 where: short stacking energy: -155.083 Base-Backbone interact. energy: -0.353 local terms energy: -155.512148 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -21.878 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: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -509.063069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.063069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.063069 (E_RNA) where: Base-Base interactions energy: -351.191 where: short stacking energy: -147.911 Base-Backbone interact. energy: -0.016 local terms energy: -157.855177 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -43.105 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: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -476.918271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.918271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.918271 (E_RNA) where: Base-Base interactions energy: -317.562 where: short stacking energy: -138.582 Base-Backbone interact. energy: 0.496 local terms energy: -159.852427 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -34.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -455.584050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.584050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.584050 (E_RNA) where: Base-Base interactions energy: -304.938 where: short stacking energy: -136.744 Base-Backbone interact. energy: -0.569 local terms energy: -150.077051 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -429.059794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.059794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.059794 (E_RNA) where: Base-Base interactions energy: -265.909 where: short stacking energy: -114.077 Base-Backbone interact. energy: -0.405 local terms energy: -162.989821 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -379.613875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.613875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.613875 (E_RNA) where: Base-Base interactions energy: -239.415 where: short stacking energy: -109.128 Base-Backbone interact. energy: -0.125 local terms energy: -140.491184 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -36.293 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -21.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -261.693250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.693250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.693250 (E_RNA) where: Base-Base interactions energy: -136.780 where: short stacking energy: -71.368 Base-Backbone interact. energy: -1.461 local terms energy: -123.927760 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -10.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -170.088130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.088130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.088130 (E_RNA) where: Base-Base interactions energy: -61.892 where: short stacking energy: -46.890 Base-Backbone interact. energy: -0.821 local terms energy: -107.375908 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -8.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -153.108183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.108183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.108183 (E_RNA) where: Base-Base interactions energy: -48.730 where: short stacking energy: -38.837 Base-Backbone interact. energy: 0.346 local terms energy: -104.724695 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: 3.557 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: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -571.942788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.942788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.942788 (E_RNA) where: Base-Base interactions energy: -403.255 where: short stacking energy: -164.721 Base-Backbone interact. energy: -0.733 local terms energy: -170.012674 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.058 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -542.890507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.890507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.890507 (E_RNA) where: Base-Base interactions energy: -372.519 where: short stacking energy: -158.329 Base-Backbone interact. energy: -0.734 local terms energy: -169.728004 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -525.677678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.677678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.677678 (E_RNA) where: Base-Base interactions energy: -350.237 where: short stacking energy: -148.745 Base-Backbone interact. energy: 2.119 local terms energy: -177.560169 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -36.098 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -482.878533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.878533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.878533 (E_RNA) where: Base-Base interactions energy: -324.278 where: short stacking energy: -145.251 Base-Backbone interact. energy: -1.781 local terms energy: -158.654858 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -459.235655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.235655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.235655 (E_RNA) where: Base-Base interactions energy: -303.902 where: short stacking energy: -131.805 Base-Backbone interact. energy: 0.696 local terms energy: -156.030148 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -423.254378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.254378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.254378 (E_RNA) where: Base-Base interactions energy: -266.472 where: short stacking energy: -124.292 Base-Backbone interact. energy: -0.089 local terms energy: -157.559395 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -33.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -379.126958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.126958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.126958 (E_RNA) where: Base-Base interactions energy: -237.033 where: short stacking energy: -95.996 Base-Backbone interact. energy: -0.538 local terms energy: -141.555827 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -28.447 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: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -245.943271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.943271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.943271 (E_RNA) where: Base-Base interactions energy: -131.770 where: short stacking energy: -78.707 Base-Backbone interact. energy: -0.382 local terms energy: -115.005271 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -5.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -151.542682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.542682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.542682 (E_RNA) where: Base-Base interactions energy: -40.762 where: short stacking energy: -30.977 Base-Backbone interact. energy: -0.431 local terms energy: -110.350376 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: 2.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -156.394398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.394398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.394398 (E_RNA) where: Base-Base interactions energy: -61.517 where: short stacking energy: -44.827 Base-Backbone interact. energy: -1.861 local terms energy: -93.015972 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -1.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -559.231914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.231914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.231914 (E_RNA) where: Base-Base interactions energy: -393.938 where: short stacking energy: -155.768 Base-Backbone interact. energy: 0.598 local terms energy: -165.891821 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -562.758025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.758025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.758025 (E_RNA) where: Base-Base interactions energy: -384.358 where: short stacking energy: -162.554 Base-Backbone interact. energy: -0.453 local terms energy: -177.946964 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -516.035651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.035651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.035651 (E_RNA) where: Base-Base interactions energy: -341.064 where: short stacking energy: -147.192 Base-Backbone interact. energy: -0.105 local terms energy: -174.866048 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -494.584831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.584831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.584831 (E_RNA) where: Base-Base interactions energy: -328.480 where: short stacking energy: -149.986 Base-Backbone interact. energy: -0.123 local terms energy: -165.982232 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -44.705 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: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -464.613980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.613980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.613980 (E_RNA) where: Base-Base interactions energy: -305.817 where: short stacking energy: -129.087 Base-Backbone interact. energy: -0.148 local terms energy: -158.649256 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -410.024630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.024630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.024630 (E_RNA) where: Base-Base interactions energy: -276.083 where: short stacking energy: -119.377 Base-Backbone interact. energy: -0.802 local terms energy: -133.219650 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -400.687019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.687019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.687019 (E_RNA) where: Base-Base interactions energy: -268.040 where: short stacking energy: -116.108 Base-Backbone interact. energy: -2.002 local terms energy: -130.645106 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -248.482617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.482617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.482617 (E_RNA) where: Base-Base interactions energy: -124.482 where: short stacking energy: -78.896 Base-Backbone interact. energy: -1.384 local terms energy: -122.843530 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -10.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -157.022323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.022323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.022323 (E_RNA) where: Base-Base interactions energy: -49.334 where: short stacking energy: -45.136 Base-Backbone interact. energy: 0.374 local terms energy: -108.062138 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: 4.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -144.870522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.870522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.870522 (E_RNA) where: Base-Base interactions energy: -58.968 where: short stacking energy: -30.955 Base-Backbone interact. energy: -0.714 local terms energy: -85.189159 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: 6.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -562.040635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.040635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.040635 (E_RNA) where: Base-Base interactions energy: -371.861 where: short stacking energy: -171.424 Base-Backbone interact. energy: -0.352 local terms energy: -189.827623 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -547.942142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.942142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.942142 (E_RNA) where: Base-Base interactions energy: -384.719 where: short stacking energy: -148.322 Base-Backbone interact. energy: -0.645 local terms energy: -162.869813 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -536.902349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.902349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.902349 (E_RNA) where: Base-Base interactions energy: -356.925 where: short stacking energy: -157.998 Base-Backbone interact. energy: -0.261 local terms energy: -179.716627 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -35.209 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -464.120103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.120103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.120103 (E_RNA) where: Base-Base interactions energy: -304.680 where: short stacking energy: -136.229 Base-Backbone interact. energy: -1.348 local terms energy: -158.092863 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -38.398 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -452.349458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.349458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.349458 (E_RNA) where: Base-Base interactions energy: -302.326 where: short stacking energy: -136.607 Base-Backbone interact. energy: -0.255 local terms energy: -149.768148 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -373.070241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.070241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.070241 (E_RNA) where: Base-Base interactions energy: -245.776 where: short stacking energy: -98.853 Base-Backbone interact. energy: 0.392 local terms energy: -127.686506 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -21.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -377.166649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.166649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.166649 (E_RNA) where: Base-Base interactions energy: -246.432 where: short stacking energy: -103.928 Base-Backbone interact. energy: 0.986 local terms energy: -131.719936 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -240.360836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.360836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.360836 (E_RNA) where: Base-Base interactions energy: -134.703 where: short stacking energy: -61.136 Base-Backbone interact. energy: -0.786 local terms energy: -105.863270 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -11.035 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: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -154.252990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.252990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.252990 (E_RNA) where: Base-Base interactions energy: -55.568 where: short stacking energy: -44.309 Base-Backbone interact. energy: 1.556 local terms energy: -100.240694 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -1.241 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: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -159.592117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.592117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.592117 (E_RNA) where: Base-Base interactions energy: -68.690 where: short stacking energy: -34.576 Base-Backbone interact. energy: 2.522 local terms energy: -93.424061 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -558.249280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.249280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.249280 (E_RNA) where: Base-Base interactions energy: -387.114 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.187 local terms energy: -170.952022 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -555.545868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.545868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.545868 (E_RNA) where: Base-Base interactions energy: -375.126 where: short stacking energy: -169.614 Base-Backbone interact. energy: -0.254 local terms energy: -180.165311 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -54.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -544.478529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.478529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.478529 (E_RNA) where: Base-Base interactions energy: -381.548 where: short stacking energy: -151.469 Base-Backbone interact. energy: -0.334 local terms energy: -162.596048 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -45.334 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: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -487.772531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.772531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.772531 (E_RNA) where: Base-Base interactions energy: -333.013 where: short stacking energy: -141.400 Base-Backbone interact. energy: -0.127 local terms energy: -154.632097 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -449.815528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.815528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.815528 (E_RNA) where: Base-Base interactions energy: -301.695 where: short stacking energy: -136.476 Base-Backbone interact. energy: 0.713 local terms energy: -148.834050 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -32.984 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: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -391.427546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.427546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.427546 (E_RNA) where: Base-Base interactions energy: -258.860 where: short stacking energy: -118.101 Base-Backbone interact. energy: 1.363 local terms energy: -133.931004 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -23.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -382.027126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.027126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.027126 (E_RNA) where: Base-Base interactions energy: -237.347 where: short stacking energy: -108.487 Base-Backbone interact. energy: -1.276 local terms energy: -143.403405 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -28.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -177.753509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.753509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.753509 (E_RNA) where: Base-Base interactions energy: -80.595 where: short stacking energy: -51.367 Base-Backbone interact. energy: -0.893 local terms energy: -96.265400 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -1.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -160.854435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.854435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.854435 (E_RNA) where: Base-Base interactions energy: -64.071 where: short stacking energy: -25.518 Base-Backbone interact. energy: 4.403 local terms energy: -101.186253 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -2.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -171.084170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.084170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.084170 (E_RNA) where: Base-Base interactions energy: -75.395 where: short stacking energy: -51.080 Base-Backbone interact. energy: -0.074 local terms energy: -95.615096 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -0.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -571.396431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.396431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.396431 (E_RNA) where: Base-Base interactions energy: -386.932 where: short stacking energy: -170.469 Base-Backbone interact. energy: -0.200 local terms energy: -184.264313 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -36.969 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -49.781 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: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -535.473896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.473896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.473896 (E_RNA) where: Base-Base interactions energy: -362.271 where: short stacking energy: -156.245 Base-Backbone interact. energy: -1.064 local terms energy: -172.139149 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -531.591389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.591389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.591389 (E_RNA) where: Base-Base interactions energy: -365.235 where: short stacking energy: -148.427 Base-Backbone interact. energy: -0.078 local terms energy: -166.279155 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -464.003751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.003751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.003751 (E_RNA) where: Base-Base interactions energy: -319.054 where: short stacking energy: -122.003 Base-Backbone interact. energy: 0.829 local terms energy: -145.778725 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -29.636 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: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -405.214532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.214532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.214532 (E_RNA) where: Base-Base interactions energy: -251.366 where: short stacking energy: -112.019 Base-Backbone interact. energy: -0.835 local terms energy: -153.014063 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -29.567 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: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -437.831876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.831876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.831876 (E_RNA) where: Base-Base interactions energy: -294.175 where: short stacking energy: -127.120 Base-Backbone interact. energy: -0.173 local terms energy: -143.484052 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -37.473 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: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -389.250645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.250645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.250645 (E_RNA) where: Base-Base interactions energy: -260.667 where: short stacking energy: -113.164 Base-Backbone interact. energy: -0.877 local terms energy: -127.706928 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -23.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -167.774681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.774681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.774681 (E_RNA) where: Base-Base interactions energy: -60.768 where: short stacking energy: -24.378 Base-Backbone interact. energy: -0.424 local terms energy: -106.727701 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: 8.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -170.324112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.324112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.324112 (E_RNA) where: Base-Base interactions energy: -72.910 where: short stacking energy: -55.475 Base-Backbone interact. energy: -0.577 local terms energy: -96.837120 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: 2.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -149.855286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.855286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.855286 (E_RNA) where: Base-Base interactions energy: -47.677 where: short stacking energy: -36.435 Base-Backbone interact. energy: -0.466 local terms energy: -101.712289 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: 2.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -562.466269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.466269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.466269 (E_RNA) where: Base-Base interactions energy: -379.971 where: short stacking energy: -171.331 Base-Backbone interact. energy: -0.040 local terms energy: -182.590632 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -53.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -532.930852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.930852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.930852 (E_RNA) where: Base-Base interactions energy: -377.985 where: short stacking energy: -148.235 Base-Backbone interact. energy: -1.641 local terms energy: -153.304278 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -521.434947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.434947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.434947 (E_RNA) where: Base-Base interactions energy: -343.841 where: short stacking energy: -130.901 Base-Backbone interact. energy: 1.115 local terms energy: -178.708627 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -37.443 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: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -471.250818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.250818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.250818 (E_RNA) where: Base-Base interactions energy: -319.039 where: short stacking energy: -144.148 Base-Backbone interact. energy: -0.210 local terms energy: -152.001803 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -402.718869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.718869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.718869 (E_RNA) where: Base-Base interactions energy: -250.516 where: short stacking energy: -103.191 Base-Backbone interact. energy: -0.487 local terms energy: -151.716467 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -26.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -426.686748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.686748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.686748 (E_RNA) where: Base-Base interactions energy: -274.696 where: short stacking energy: -116.489 Base-Backbone interact. energy: -0.302 local terms energy: -151.688336 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -29.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -372.102691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.102691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.102691 (E_RNA) where: Base-Base interactions energy: -241.287 where: short stacking energy: -120.117 Base-Backbone interact. energy: -0.166 local terms energy: -130.649846 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -23.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -188.505731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.505731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.505731 (E_RNA) where: Base-Base interactions energy: -71.457 where: short stacking energy: -60.044 Base-Backbone interact. energy: -2.053 local terms energy: -114.994855 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -8.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -181.767180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.767180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.767180 (E_RNA) where: Base-Base interactions energy: -75.773 where: short stacking energy: -42.623 Base-Backbone interact. energy: -0.457 local terms energy: -105.622877 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -4.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -150.115811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.115811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.115811 (E_RNA) where: Base-Base interactions energy: -61.672 where: short stacking energy: -52.158 Base-Backbone interact. energy: -0.457 local terms energy: -87.986513 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: 2.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -557.213246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.213246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.213246 (E_RNA) where: Base-Base interactions energy: -380.770 where: short stacking energy: -159.403 Base-Backbone interact. energy: -0.487 local terms energy: -176.819891 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -551.439669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.439669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.439669 (E_RNA) where: Base-Base interactions energy: -383.223 where: short stacking energy: -152.291 Base-Backbone interact. energy: 1.091 local terms energy: -169.331040 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -520.636931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.636931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.636931 (E_RNA) where: Base-Base interactions energy: -353.504 where: short stacking energy: -148.199 Base-Backbone interact. energy: -0.693 local terms energy: -166.440440 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -46.954 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: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -472.183535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.183535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.183535 (E_RNA) where: Base-Base interactions energy: -309.243 where: short stacking energy: -141.472 Base-Backbone interact. energy: -0.338 local terms energy: -162.602865 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -456.144771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.144771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.144771 (E_RNA) where: Base-Base interactions energy: -294.099 where: short stacking energy: -130.471 Base-Backbone interact. energy: -0.109 local terms energy: -161.936516 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -40.591 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: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -400.474996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.474996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.474996 (E_RNA) where: Base-Base interactions energy: -256.075 where: short stacking energy: -110.072 Base-Backbone interact. energy: 0.596 local terms energy: -144.996585 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -26.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -380.956660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.956660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.956660 (E_RNA) where: Base-Base interactions energy: -248.989 where: short stacking energy: -113.184 Base-Backbone interact. energy: -0.492 local terms energy: -131.475424 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -24.390 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: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -169.483760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.483760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.483760 (E_RNA) where: Base-Base interactions energy: -77.730 where: short stacking energy: -45.035 Base-Backbone interact. energy: -0.690 local terms energy: -91.063496 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: 0.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -152.526434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.526434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.526434 (E_RNA) where: Base-Base interactions energy: -52.816 where: short stacking energy: -36.649 Base-Backbone interact. energy: -0.444 local terms energy: -99.266163 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -14.932 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: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -159.110096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.110096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.110096 (E_RNA) where: Base-Base interactions energy: -57.305 where: short stacking energy: -51.260 Base-Backbone interact. energy: -1.275 local terms energy: -100.529903 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: 0.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -565.785770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.785770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.785770 (E_RNA) where: Base-Base interactions energy: -378.521 where: short stacking energy: -175.988 Base-Backbone interact. energy: -0.763 local terms energy: -186.502001 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -38.539 flat angles P-C4'-P energy: -22.318 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: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -538.691459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.691459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.691459 (E_RNA) where: Base-Base interactions energy: -366.879 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.094 local terms energy: -171.718718 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -531.838014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.838014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.838014 (E_RNA) where: Base-Base interactions energy: -370.667 where: short stacking energy: -151.435 Base-Backbone interact. energy: 3.162 local terms energy: -164.333734 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -43.434 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: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -477.562375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.562375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.562375 (E_RNA) where: Base-Base interactions energy: -312.824 where: short stacking energy: -145.787 Base-Backbone interact. energy: 0.719 local terms energy: -165.457218 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -41.901 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: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -470.261097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.261097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.261097 (E_RNA) where: Base-Base interactions energy: -297.247 where: short stacking energy: -135.031 Base-Backbone interact. energy: 0.992 local terms energy: -174.005624 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -43.814 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: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -393.269151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.269151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.269151 (E_RNA) where: Base-Base interactions energy: -263.758 where: short stacking energy: -117.012 Base-Backbone interact. energy: -0.167 local terms energy: -129.343572 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -21.074 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: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -388.070301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.070301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.070301 (E_RNA) where: Base-Base interactions energy: -257.975 where: short stacking energy: -121.361 Base-Backbone interact. energy: -0.682 local terms energy: -129.413356 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -30.244 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: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -169.351678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.351678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.351678 (E_RNA) where: Base-Base interactions energy: -63.197 where: short stacking energy: -51.660 Base-Backbone interact. energy: -1.347 local terms energy: -104.807776 where: bonds (distance) C4'-P energy: -34.242 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: 3.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -169.615672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.615672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.615672 (E_RNA) where: Base-Base interactions energy: -62.292 where: short stacking energy: -47.220 Base-Backbone interact. energy: 2.535 local terms energy: -109.858355 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -2.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -143.257784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.257784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.257784 (E_RNA) where: Base-Base interactions energy: -50.368 where: short stacking energy: -31.839 Base-Backbone interact. energy: -0.920 local terms energy: -91.969786 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: 9.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -559.805118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.805118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.805118 (E_RNA) where: Base-Base interactions energy: -380.819 where: short stacking energy: -166.506 Base-Backbone interact. energy: -0.379 local terms energy: -178.607306 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -49.228 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: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -530.793739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.793739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.793739 (E_RNA) where: Base-Base interactions energy: -359.571 where: short stacking energy: -166.035 Base-Backbone interact. energy: 0.458 local terms energy: -171.680816 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -538.252298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.252298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.252298 (E_RNA) where: Base-Base interactions energy: -376.969 where: short stacking energy: -143.546 Base-Backbone interact. energy: -0.275 local terms energy: -161.781874 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -43.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -472.122003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.122003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.122003 (E_RNA) where: Base-Base interactions energy: -324.801 where: short stacking energy: -138.908 Base-Backbone interact. energy: -0.186 local terms energy: -147.135054 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -29.521 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: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -461.641699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.641699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.641699 (E_RNA) where: Base-Base interactions energy: -312.804 where: short stacking energy: -138.983 Base-Backbone interact. energy: 2.323 local terms energy: -151.160975 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -398.122657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.122657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.122657 (E_RNA) where: Base-Base interactions energy: -259.981 where: short stacking energy: -118.666 Base-Backbone interact. energy: -0.472 local terms energy: -137.669583 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -31.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -396.915022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.915022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.915022 (E_RNA) where: Base-Base interactions energy: -269.554 where: short stacking energy: -105.740 Base-Backbone interact. energy: -0.409 local terms energy: -126.952321 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -28.683 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: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -172.965923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.965923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.965923 (E_RNA) where: Base-Base interactions energy: -68.380 where: short stacking energy: -55.851 Base-Backbone interact. energy: -1.676 local terms energy: -104.197763 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: 3.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -168.488370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.488370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.488370 (E_RNA) where: Base-Base interactions energy: -67.499 where: short stacking energy: -37.418 Base-Backbone interact. energy: -1.183 local terms energy: -99.805806 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -3.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -178.353231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.353231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.353231 (E_RNA) where: Base-Base interactions energy: -76.950 where: short stacking energy: -50.179 Base-Backbone interact. energy: -0.196 local terms energy: -101.207374 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -2.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -565.156279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.156279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.156279 (E_RNA) where: Base-Base interactions energy: -378.130 where: short stacking energy: -168.492 Base-Backbone interact. energy: -0.080 local terms energy: -186.945878 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -53.447 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: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -525.182887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.182887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.182887 (E_RNA) where: Base-Base interactions energy: -349.141 where: short stacking energy: -146.479 Base-Backbone interact. energy: -0.090 local terms energy: -176.120567 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -44.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -538.153932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.153932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.153932 (E_RNA) where: Base-Base interactions energy: -381.363 where: short stacking energy: -148.271 Base-Backbone interact. energy: -0.979 local terms energy: -157.760285 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.948 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -462.192284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.192284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.192284 (E_RNA) where: Base-Base interactions energy: -309.392 where: short stacking energy: -132.127 Base-Backbone interact. energy: 0.623 local terms energy: -153.422983 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -35.936 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: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -463.953102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.953102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.953102 (E_RNA) where: Base-Base interactions energy: -317.178 where: short stacking energy: -149.909 Base-Backbone interact. energy: -0.339 local terms energy: -146.436057 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -409.617212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.617212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.617212 (E_RNA) where: Base-Base interactions energy: -292.392 where: short stacking energy: -114.457 Base-Backbone interact. energy: -1.830 local terms energy: -115.395682 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -21.539 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: 255 Temperature: 1.200000 Total energy: -390.651406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.651406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.651406 (E_RNA) where: Base-Base interactions energy: -262.370 where: short stacking energy: -114.793 Base-Backbone interact. energy: -0.358 local terms energy: -127.922901 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -23.819 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: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -231.833531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.833531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.833531 (E_RNA) where: Base-Base interactions energy: -128.057 where: short stacking energy: -69.507 Base-Backbone interact. energy: 1.932 local terms energy: -105.708489 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -15.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -143.815837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.815837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.815837 (E_RNA) where: Base-Base interactions energy: -57.516 where: short stacking energy: -35.407 Base-Backbone interact. energy: -0.606 local terms energy: -87.900545 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: 5.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.207 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -162.893331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.893331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.893331 (E_RNA) where: Base-Base interactions energy: -52.192 where: short stacking energy: -45.600 Base-Backbone interact. energy: -0.215 local terms energy: -111.427112 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -1.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -536.316289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.316289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.316289 (E_RNA) where: Base-Base interactions energy: -360.838 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.440 local terms energy: -175.535865 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -27.385 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: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -562.277941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.277941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.277941 (E_RNA) where: Base-Base interactions energy: -386.716 where: short stacking energy: -159.777 Base-Backbone interact. energy: 0.348 local terms energy: -178.821317 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -53.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.912 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -550.617562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.617562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.617562 (E_RNA) where: Base-Base interactions energy: -388.821 where: short stacking energy: -154.316 Base-Backbone interact. energy: -0.907 local terms energy: -160.889985 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -470.017052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.017052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.017052 (E_RNA) where: Base-Base interactions energy: -321.138 where: short stacking energy: -136.516 Base-Backbone interact. energy: 0.145 local terms energy: -149.024270 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -465.072478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.072478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.072478 (E_RNA) where: Base-Base interactions energy: -333.152 where: short stacking energy: -127.789 Base-Backbone interact. energy: -0.169 local terms energy: -131.751018 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -30.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -416.511638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.511638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.511638 (E_RNA) where: Base-Base interactions energy: -271.469 where: short stacking energy: -116.779 Base-Backbone interact. energy: -0.803 local terms energy: -144.681904 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -405.050141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.050141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.050141 (E_RNA) where: Base-Base interactions energy: -267.700 where: short stacking energy: -113.976 Base-Backbone interact. energy: -0.117 local terms energy: -137.233807 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -287.640372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.640372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.640372 (E_RNA) where: Base-Base interactions energy: -186.134 where: short stacking energy: -78.298 Base-Backbone interact. energy: 6.242 local terms energy: -107.747798 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -6.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -166.535480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.535480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.535480 (E_RNA) where: Base-Base interactions energy: -61.086 where: short stacking energy: -50.419 Base-Backbone interact. energy: 0.070 local terms energy: -105.519287 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -3.564 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: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -153.122270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.122270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.122270 (E_RNA) where: Base-Base interactions energy: -59.672 where: short stacking energy: -37.197 Base-Backbone interact. energy: 0.883 local terms energy: -94.332762 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: 2.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -542.785703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.785703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.785703 (E_RNA) where: Base-Base interactions energy: -362.674 where: short stacking energy: -161.256 Base-Backbone interact. energy: 1.014 local terms energy: -181.125958 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -43.070 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: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -552.436910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.436910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.436910 (E_RNA) where: Base-Base interactions energy: -379.209 where: short stacking energy: -169.199 Base-Backbone interact. energy: -0.004 local terms energy: -173.223585 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -53.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -536.009460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.009460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.009460 (E_RNA) where: Base-Base interactions energy: -386.554 where: short stacking energy: -149.782 Base-Backbone interact. energy: 0.073 local terms energy: -149.529207 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -523.031379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.031379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.031379 (E_RNA) where: Base-Base interactions energy: -357.767 where: short stacking energy: -154.811 Base-Backbone interact. energy: -0.057 local terms energy: -165.206703 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -43.409 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: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -457.123307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.123307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.123307 (E_RNA) where: Base-Base interactions energy: -299.126 where: short stacking energy: -132.626 Base-Backbone interact. energy: -2.068 local terms energy: -156.161769 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -447.058880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.058880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.058880 (E_RNA) where: Base-Base interactions energy: -299.847 where: short stacking energy: -139.546 Base-Backbone interact. energy: -0.745 local terms energy: -146.467004 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -38.375 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: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -384.753757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.753757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.753757 (E_RNA) where: Base-Base interactions energy: -238.734 where: short stacking energy: -111.465 Base-Backbone interact. energy: -0.066 local terms energy: -145.953164 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -29.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -260.056439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.056439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.056439 (E_RNA) where: Base-Base interactions energy: -142.779 where: short stacking energy: -78.402 Base-Backbone interact. energy: 0.656 local terms energy: -117.933028 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -18.693 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: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -161.233543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.233543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.233543 (E_RNA) where: Base-Base interactions energy: -67.099 where: short stacking energy: -50.408 Base-Backbone interact. energy: -0.679 local terms energy: -93.454883 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: 2.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -143.450235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.450235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.450235 (E_RNA) where: Base-Base interactions energy: -55.955 where: short stacking energy: -53.942 Base-Backbone interact. energy: 0.069 local terms energy: -87.564100 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: 5.180 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: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -544.963378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.963378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.963378 (E_RNA) where: Base-Base interactions energy: -365.727 where: short stacking energy: -151.501 Base-Backbone interact. energy: -0.237 local terms energy: -178.999842 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -557.903768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.903768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.903768 (E_RNA) where: Base-Base interactions energy: -368.312 where: short stacking energy: -161.330 Base-Backbone interact. energy: -0.095 local terms energy: -189.496811 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -52.725 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: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -530.651449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.651449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.651449 (E_RNA) where: Base-Base interactions energy: -373.834 where: short stacking energy: -146.526 Base-Backbone interact. energy: -0.576 local terms energy: -156.241555 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -45.037 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: 258 Temperature: 1.050000 Total energy: -506.308904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.308904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.308904 (E_RNA) where: Base-Base interactions energy: -330.524 where: short stacking energy: -144.558 Base-Backbone interact. energy: -1.179 local terms energy: -174.604978 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -40.345 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -434.735045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.735045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.735045 (E_RNA) where: Base-Base interactions energy: -281.828 where: short stacking energy: -133.806 Base-Backbone interact. energy: 0.876 local terms energy: -153.783077 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -37.419 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: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -448.223022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.223022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.223022 (E_RNA) where: Base-Base interactions energy: -303.776 where: short stacking energy: -137.386 Base-Backbone interact. energy: 0.573 local terms energy: -145.019598 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -35.385 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: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -374.684836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.684836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.684836 (E_RNA) where: Base-Base interactions energy: -236.796 where: short stacking energy: -102.468 Base-Backbone interact. energy: -0.958 local terms energy: -136.930090 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -21.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -314.682408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.682408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.682408 (E_RNA) where: Base-Base interactions energy: -197.429 where: short stacking energy: -82.725 Base-Backbone interact. energy: 0.385 local terms energy: -117.638479 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -12.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -158.861020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.861020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.861020 (E_RNA) where: Base-Base interactions energy: -61.272 where: short stacking energy: -49.005 Base-Backbone interact. energy: 0.770 local terms energy: -98.359044 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -1.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -149.153555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.153555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.153555 (E_RNA) where: Base-Base interactions energy: -55.586 where: short stacking energy: -23.332 Base-Backbone interact. energy: -0.371 local terms energy: -93.195918 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: 7.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -548.851413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.851413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.851413 (E_RNA) where: Base-Base interactions energy: -367.439 where: short stacking energy: -149.324 Base-Backbone interact. energy: -0.842 local terms energy: -180.570689 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -552.281794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.281794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.281794 (E_RNA) where: Base-Base interactions energy: -372.287 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.578 local terms energy: -179.969999 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -524.822031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.822031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.822031 (E_RNA) where: Base-Base interactions energy: -372.641 where: short stacking energy: -140.036 Base-Backbone interact. energy: -0.496 local terms energy: -151.685867 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -31.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -480.929467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.929467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.929467 (E_RNA) where: Base-Base interactions energy: -328.435 where: short stacking energy: -119.056 Base-Backbone interact. energy: -0.778 local terms energy: -151.716279 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -37.038 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: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -440.732314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.732314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.732314 (E_RNA) where: Base-Base interactions energy: -287.559 where: short stacking energy: -133.835 Base-Backbone interact. energy: -0.044 local terms energy: -153.129159 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -43.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -451.264951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.264951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.264951 (E_RNA) where: Base-Base interactions energy: -306.865 where: short stacking energy: -143.776 Base-Backbone interact. energy: -0.216 local terms energy: -144.183682 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -31.370 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: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -346.905343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.905343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.905343 (E_RNA) where: Base-Base interactions energy: -207.786 where: short stacking energy: -86.569 Base-Backbone interact. energy: -1.428 local terms energy: -137.691584 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -18.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -357.087483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.087483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.087483 (E_RNA) where: Base-Base interactions energy: -231.117 where: short stacking energy: -105.751 Base-Backbone interact. energy: -1.526 local terms energy: -124.445232 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -24.127 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: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -159.553371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.553371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.553371 (E_RNA) where: Base-Base interactions energy: -70.337 where: short stacking energy: -34.102 Base-Backbone interact. energy: -1.161 local terms energy: -88.055347 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: 10.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -142.315921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.315921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.315921 (E_RNA) where: Base-Base interactions energy: -42.262 where: short stacking energy: -30.052 Base-Backbone interact. energy: -1.195 local terms energy: -98.859124 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -569.038758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.038758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.038758 (E_RNA) where: Base-Base interactions energy: -376.418 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.058 local terms energy: -192.562599 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -55.317 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: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -533.228483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.228483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.228483 (E_RNA) where: Base-Base interactions energy: -345.571 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.020 local terms energy: -187.637006 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -51.133 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: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -549.507654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.507654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.507654 (E_RNA) where: Base-Base interactions energy: -384.784 where: short stacking energy: -144.521 Base-Backbone interact. energy: 1.329 local terms energy: -166.052645 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -508.610204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.610204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.610204 (E_RNA) where: Base-Base interactions energy: -349.481 where: short stacking energy: -149.914 Base-Backbone interact. energy: -0.313 local terms energy: -158.816811 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -453.452407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.452407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.452407 (E_RNA) where: Base-Base interactions energy: -296.696 where: short stacking energy: -138.645 Base-Backbone interact. energy: -0.510 local terms energy: -156.245933 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -34.884 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: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -428.135567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.135567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.135567 (E_RNA) where: Base-Base interactions energy: -264.477 where: short stacking energy: -126.877 Base-Backbone interact. energy: -0.063 local terms energy: -163.595184 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -29.777 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: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -369.624190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.624190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.624190 (E_RNA) where: Base-Base interactions energy: -235.830 where: short stacking energy: -109.841 Base-Backbone interact. energy: 1.373 local terms energy: -135.166858 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -21.954 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: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -325.126511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.126511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.126511 (E_RNA) where: Base-Base interactions energy: -209.758 where: short stacking energy: -99.383 Base-Backbone interact. energy: -0.458 local terms energy: -114.909639 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -18.291 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: 260 Temperature: 1.300000 Total energy: -222.010031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.010031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.010031 (E_RNA) where: Base-Base interactions energy: -116.097 where: short stacking energy: -45.390 Base-Backbone interact. energy: -0.556 local terms energy: -105.357276 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -4.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -144.229315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.229315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.229315 (E_RNA) where: Base-Base interactions energy: -67.597 where: short stacking energy: -42.340 Base-Backbone interact. energy: 0.249 local terms energy: -78.014352 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: 6.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -566.302545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.302545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.302545 (E_RNA) where: Base-Base interactions energy: -373.504 where: short stacking energy: -171.616 Base-Backbone interact. energy: -0.957 local terms energy: -191.841151 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -547.647971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.647971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.647971 (E_RNA) where: Base-Base interactions energy: -376.614 where: short stacking energy: -151.774 Base-Backbone interact. energy: 0.642 local terms energy: -171.676832 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -519.222547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.222547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.222547 (E_RNA) where: Base-Base interactions energy: -341.023 where: short stacking energy: -155.687 Base-Backbone interact. energy: -0.006 local terms energy: -178.784039 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -505.656243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.656243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.656243 (E_RNA) where: Base-Base interactions energy: -348.561 where: short stacking energy: -131.669 Base-Backbone interact. energy: -0.273 local terms energy: -156.822150 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -451.003049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.003049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.003049 (E_RNA) where: Base-Base interactions energy: -302.415 where: short stacking energy: -132.447 Base-Backbone interact. energy: -0.514 local terms energy: -148.074133 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -31.551 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: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -409.143869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.143869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.143869 (E_RNA) where: Base-Base interactions energy: -265.996 where: short stacking energy: -119.163 Base-Backbone interact. energy: -0.366 local terms energy: -142.781779 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -20.791 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: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -387.266344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.266344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.266344 (E_RNA) where: Base-Base interactions energy: -246.373 where: short stacking energy: -115.198 Base-Backbone interact. energy: -0.950 local terms energy: -139.943184 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -26.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -348.576622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.576622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.576622 (E_RNA) where: Base-Base interactions energy: -217.305 where: short stacking energy: -110.042 Base-Backbone interact. energy: -1.218 local terms energy: -130.053620 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -25.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -236.163601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.163601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.163601 (E_RNA) where: Base-Base interactions energy: -129.839 where: short stacking energy: -50.778 Base-Backbone interact. energy: -0.529 local terms energy: -105.795858 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -3.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -172.923865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.923865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.923865 (E_RNA) where: Base-Base interactions energy: -92.042 where: short stacking energy: -43.034 Base-Backbone interact. energy: -1.084 local terms energy: -79.798691 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: 2.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -572.793184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.793184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.793184 (E_RNA) where: Base-Base interactions energy: -400.310 where: short stacking energy: -157.410 Base-Backbone interact. energy: -0.646 local terms energy: -171.837446 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -37.063 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -550.144243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.144243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.144243 (E_RNA) where: Base-Base interactions energy: -380.410 where: short stacking energy: -163.419 Base-Backbone interact. energy: -0.424 local terms energy: -169.309890 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -513.247601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.247601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.247601 (E_RNA) where: Base-Base interactions energy: -346.454 where: short stacking energy: -147.433 Base-Backbone interact. energy: -0.448 local terms energy: -166.345779 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -481.777119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.777119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.777119 (E_RNA) where: Base-Base interactions energy: -319.893 where: short stacking energy: -140.616 Base-Backbone interact. energy: -0.188 local terms energy: -161.696513 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -32.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -451.155747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.155747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.155747 (E_RNA) where: Base-Base interactions energy: -302.346 where: short stacking energy: -137.385 Base-Backbone interact. energy: -0.543 local terms energy: -148.266213 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -396.859466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.859466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.859466 (E_RNA) where: Base-Base interactions energy: -256.877 where: short stacking energy: -118.972 Base-Backbone interact. energy: -0.074 local terms energy: -141.474778 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -31.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.566 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -370.801443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.801443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.801443 (E_RNA) where: Base-Base interactions energy: -238.215 where: short stacking energy: -107.823 Base-Backbone interact. energy: -0.534 local terms energy: -132.052430 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -20.582 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: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -366.596607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.596607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.596607 (E_RNA) where: Base-Base interactions energy: -233.758 where: short stacking energy: -110.261 Base-Backbone interact. energy: -0.466 local terms energy: -132.373322 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -28.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -222.675933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.675933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.675933 (E_RNA) where: Base-Base interactions energy: -119.846 where: short stacking energy: -61.866 Base-Backbone interact. energy: -0.503 local terms energy: -102.326581 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -0.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -152.577527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.577527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.577527 (E_RNA) where: Base-Base interactions energy: -59.513 where: short stacking energy: -37.484 Base-Backbone interact. energy: -0.526 local terms energy: -93.222556 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -20.515 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: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -574.880135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.880135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.880135 (E_RNA) where: Base-Base interactions energy: -409.717 where: short stacking energy: -157.835 Base-Backbone interact. energy: -1.095 local terms energy: -164.067253 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -41.433 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: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -559.753243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.753243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.753243 (E_RNA) where: Base-Base interactions energy: -380.280 where: short stacking energy: -166.067 Base-Backbone interact. energy: -0.259 local terms energy: -179.214454 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -52.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -516.042978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.042978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.042978 (E_RNA) where: Base-Base interactions energy: -339.459 where: short stacking energy: -155.381 Base-Backbone interact. energy: -0.068 local terms energy: -176.516063 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -38.307 flat angles P-C4'-P energy: -27.008 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: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -462.370870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.370870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.370870 (E_RNA) where: Base-Base interactions energy: -317.826 where: short stacking energy: -125.066 Base-Backbone interact. energy: -0.301 local terms energy: -144.244500 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -30.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -453.554231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.554231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.554231 (E_RNA) where: Base-Base interactions energy: -298.546 where: short stacking energy: -123.896 Base-Backbone interact. energy: -0.205 local terms energy: -155.462816 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -34.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -428.938686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.938686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.938686 (E_RNA) where: Base-Base interactions energy: -270.611 where: short stacking energy: -116.953 Base-Backbone interact. energy: -1.048 local terms energy: -157.279571 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -37.885 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: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -385.217235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.217235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.217235 (E_RNA) where: Base-Base interactions energy: -251.893 where: short stacking energy: -106.071 Base-Backbone interact. energy: -0.604 local terms energy: -132.720765 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -27.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -371.541231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.541231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.541231 (E_RNA) where: Base-Base interactions energy: -244.339 where: short stacking energy: -112.291 Base-Backbone interact. energy: -0.355 local terms energy: -126.847104 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -29.352 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: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -186.030109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.030109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.030109 (E_RNA) where: Base-Base interactions energy: -86.902 where: short stacking energy: -45.183 Base-Backbone interact. energy: -1.590 local terms energy: -97.537718 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: 7.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -154.589057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.589057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.589057 (E_RNA) where: Base-Base interactions energy: -67.598 where: short stacking energy: -53.080 Base-Backbone interact. energy: -0.984 local terms energy: -88.257894 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -4.559 tors. eta vs tors. theta energy: 2.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.251 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -556.538338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.538338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.538338 (E_RNA) where: Base-Base interactions energy: -367.933 where: short stacking energy: -169.330 Base-Backbone interact. energy: -0.422 local terms energy: -188.183482 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -551.291929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.291929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.291929 (E_RNA) where: Base-Base interactions energy: -402.609 where: short stacking energy: -155.657 Base-Backbone interact. energy: -0.450 local terms energy: -148.233356 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -40.293 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: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -513.168000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.168000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.168000 (E_RNA) where: Base-Base interactions energy: -351.999 where: short stacking energy: -150.313 Base-Backbone interact. energy: -0.036 local terms energy: -161.334918 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -479.952475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.952475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.952475 (E_RNA) where: Base-Base interactions energy: -342.498 where: short stacking energy: -140.121 Base-Backbone interact. energy: -0.719 local terms energy: -136.735434 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -31.861 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: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -437.142778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.142778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.142778 (E_RNA) where: Base-Base interactions energy: -283.136 where: short stacking energy: -125.211 Base-Backbone interact. energy: -0.286 local terms energy: -153.720198 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -31.393 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: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -413.745993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.745993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.745993 (E_RNA) where: Base-Base interactions energy: -281.226 where: short stacking energy: -132.235 Base-Backbone interact. energy: -0.065 local terms energy: -132.712790 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -28.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -373.356833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.356833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.356833 (E_RNA) where: Base-Base interactions energy: -244.684 where: short stacking energy: -101.280 Base-Backbone interact. energy: 0.172 local terms energy: -128.844643 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -21.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -373.673741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.673741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.673741 (E_RNA) where: Base-Base interactions energy: -237.499 where: short stacking energy: -97.191 Base-Backbone interact. energy: -1.770 local terms energy: -134.404185 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -20.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -156.500354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.500354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.500354 (E_RNA) where: Base-Base interactions energy: -69.701 where: short stacking energy: -30.578 Base-Backbone interact. energy: -2.381 local terms energy: -84.418315 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: 9.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -159.653531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.653531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.653531 (E_RNA) where: Base-Base interactions energy: -68.998 where: short stacking energy: -50.738 Base-Backbone interact. energy: 0.904 local terms energy: -91.559035 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -4.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -562.082594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.082594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.082594 (E_RNA) where: Base-Base interactions energy: -382.194 where: short stacking energy: -168.873 Base-Backbone interact. energy: 0.371 local terms energy: -180.596921 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -54.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -549.769618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.769618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.769618 (E_RNA) where: Base-Base interactions energy: -384.476 where: short stacking energy: -155.642 Base-Backbone interact. energy: 0.246 local terms energy: -165.539969 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -37.315 flat angles C4'-P-C4' energy: -38.230 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -519.362141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.362141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.362141 (E_RNA) where: Base-Base interactions energy: -343.600 where: short stacking energy: -152.917 Base-Backbone interact. energy: -0.050 local terms energy: -175.712476 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -456.132478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.132478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.132478 (E_RNA) where: Base-Base interactions energy: -312.514 where: short stacking energy: -142.020 Base-Backbone interact. energy: -0.713 local terms energy: -142.905607 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -451.128736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.128736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.128736 (E_RNA) where: Base-Base interactions energy: -292.571 where: short stacking energy: -129.538 Base-Backbone interact. energy: -0.348 local terms energy: -158.209931 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -382.874556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.874556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.874556 (E_RNA) where: Base-Base interactions energy: -250.526 where: short stacking energy: -106.459 Base-Backbone interact. energy: 1.372 local terms energy: -133.720595 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -27.660 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: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -379.554473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.554473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.554473 (E_RNA) where: Base-Base interactions energy: -253.043 where: short stacking energy: -104.980 Base-Backbone interact. energy: -0.745 local terms energy: -126.241969 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -24.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -375.943181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.943181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.943181 (E_RNA) where: Base-Base interactions energy: -233.800 where: short stacking energy: -94.194 Base-Backbone interact. energy: 0.453 local terms energy: -142.964401 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -21.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -148.343688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.343688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.343688 (E_RNA) where: Base-Base interactions energy: -45.499 where: short stacking energy: -36.263 Base-Backbone interact. energy: -0.095 local terms energy: -102.749821 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: 3.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -153.663510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.663510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.663510 (E_RNA) where: Base-Base interactions energy: -46.091 where: short stacking energy: -28.409 Base-Backbone interact. energy: 0.261 local terms energy: -107.875836 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -36.863 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: 0.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -556.108571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.108571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.108571 (E_RNA) where: Base-Base interactions energy: -374.621 where: short stacking energy: -151.914 Base-Backbone interact. energy: -0.690 local terms energy: -180.797006 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -37.289 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -554.836451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.836451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.836451 (E_RNA) where: Base-Base interactions energy: -378.883 where: short stacking energy: -164.859 Base-Backbone interact. energy: 0.164 local terms energy: -176.117100 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -52.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -506.704563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.704563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.704563 (E_RNA) where: Base-Base interactions energy: -350.947 where: short stacking energy: -151.828 Base-Backbone interact. energy: -0.245 local terms energy: -155.513387 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -443.090257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.090257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.090257 (E_RNA) where: Base-Base interactions energy: -289.609 where: short stacking energy: -133.967 Base-Backbone interact. energy: -1.044 local terms energy: -152.437409 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -414.600771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.600771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.600771 (E_RNA) where: Base-Base interactions energy: -272.838 where: short stacking energy: -108.096 Base-Backbone interact. energy: 0.735 local terms energy: -142.497812 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -35.209 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -23.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -429.264158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.264158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.264158 (E_RNA) where: Base-Base interactions energy: -273.881 where: short stacking energy: -122.827 Base-Backbone interact. energy: -0.380 local terms energy: -155.002473 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -35.592 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: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -396.167063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.167063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.167063 (E_RNA) where: Base-Base interactions energy: -266.613 where: short stacking energy: -111.952 Base-Backbone interact. energy: 2.162 local terms energy: -135.264784 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -13.360 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: 3.549 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -320.459169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.459169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.459169 (E_RNA) where: Base-Base interactions energy: -193.912 where: short stacking energy: -106.755 Base-Backbone interact. energy: 2.490 local terms energy: -129.036699 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -19.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -168.215042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.215042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.215042 (E_RNA) where: Base-Base interactions energy: -75.892 where: short stacking energy: -54.369 Base-Backbone interact. energy: 1.105 local terms energy: -93.427335 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -5.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -148.577339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.577339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.577339 (E_RNA) where: Base-Base interactions energy: -53.156 where: short stacking energy: -38.241 Base-Backbone interact. energy: 1.053 local terms energy: -96.549741 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: 0.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -557.922381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.922381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.922381 (E_RNA) where: Base-Base interactions energy: -380.877 where: short stacking energy: -161.163 Base-Backbone interact. energy: -0.289 local terms energy: -176.756645 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -46.844 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: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -548.124339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.124339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.124339 (E_RNA) where: Base-Base interactions energy: -372.010 where: short stacking energy: -157.384 Base-Backbone interact. energy: -0.077 local terms energy: -176.036727 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -53.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -488.178171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.178171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.178171 (E_RNA) where: Base-Base interactions energy: -323.752 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.218 local terms energy: -164.208294 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -451.761029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.761029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.761029 (E_RNA) where: Base-Base interactions energy: -284.266 where: short stacking energy: -135.438 Base-Backbone interact. energy: -0.563 local terms energy: -166.931502 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -30.482 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: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -414.693719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.693719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.693719 (E_RNA) where: Base-Base interactions energy: -261.648 where: short stacking energy: -109.878 Base-Backbone interact. energy: -0.464 local terms energy: -152.581794 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -390.555276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.555276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.555276 (E_RNA) where: Base-Base interactions energy: -258.834 where: short stacking energy: -115.547 Base-Backbone interact. energy: -0.894 local terms energy: -131.681500 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -27.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -413.556648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.556648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.556648 (E_RNA) where: Base-Base interactions energy: -266.383 where: short stacking energy: -103.803 Base-Backbone interact. energy: -0.212 local terms energy: -146.962095 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -24.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -311.000643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.000643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.000643 (E_RNA) where: Base-Base interactions energy: -179.020 where: short stacking energy: -88.585 Base-Backbone interact. energy: 0.487 local terms energy: -132.468313 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -20.270 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: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -167.436730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.436730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.436730 (E_RNA) where: Base-Base interactions energy: -58.936 where: short stacking energy: -48.542 Base-Backbone interact. energy: 3.049 local terms energy: -111.549567 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -1.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -157.262263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.262263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.262263 (E_RNA) where: Base-Base interactions energy: -58.841 where: short stacking energy: -41.878 Base-Backbone interact. energy: -0.403 local terms energy: -98.017978 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: 1.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -576.192458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.192458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.192458 (E_RNA) where: Base-Base interactions energy: -392.484 where: short stacking energy: -177.189 Base-Backbone interact. energy: 0.052 local terms energy: -183.760770 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -54.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -549.287919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.287919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.287919 (E_RNA) where: Base-Base interactions energy: -385.470 where: short stacking energy: -145.530 Base-Backbone interact. energy: 3.127 local terms energy: -166.944779 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -502.808024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.808024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.808024 (E_RNA) where: Base-Base interactions energy: -341.261 where: short stacking energy: -145.807 Base-Backbone interact. energy: 0.481 local terms energy: -162.237537 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -438.971409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.971409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.971409 (E_RNA) where: Base-Base interactions energy: -283.354 where: short stacking energy: -124.433 Base-Backbone interact. energy: -0.005 local terms energy: -155.613238 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -22.798 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: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -403.781084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.781084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.781084 (E_RNA) where: Base-Base interactions energy: -255.403 where: short stacking energy: -119.484 Base-Backbone interact. energy: -0.463 local terms energy: -147.915270 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -29.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -400.532080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.532080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.532080 (E_RNA) where: Base-Base interactions energy: -270.210 where: short stacking energy: -116.890 Base-Backbone interact. energy: -0.138 local terms energy: -130.184643 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -402.554038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.554038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.554038 (E_RNA) where: Base-Base interactions energy: -260.201 where: short stacking energy: -116.190 Base-Backbone interact. energy: -0.286 local terms energy: -142.067007 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -25.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -274.930176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.930176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.930176 (E_RNA) where: Base-Base interactions energy: -148.344 where: short stacking energy: -86.206 Base-Backbone interact. energy: -0.651 local terms energy: -126.063282 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -24.395 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: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -157.044063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.044063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.044063 (E_RNA) where: Base-Base interactions energy: -54.128 where: short stacking energy: -34.121 Base-Backbone interact. energy: -0.678 local terms energy: -102.238577 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -1.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -146.999342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.999342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.999342 (E_RNA) where: Base-Base interactions energy: -37.664 where: short stacking energy: -35.547 Base-Backbone interact. energy: -0.854 local terms energy: -108.482054 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -1.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -583.459976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.459976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.459976 (E_RNA) where: Base-Base interactions energy: -386.975 where: short stacking energy: -175.298 Base-Backbone interact. energy: -0.027 local terms energy: -197.113035 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -58.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -549.232796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.232796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.232796 (E_RNA) where: Base-Base interactions energy: -395.619 where: short stacking energy: -160.074 Base-Backbone interact. energy: -1.909 local terms energy: -151.704671 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -508.733772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.733772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.733772 (E_RNA) where: Base-Base interactions energy: -323.616 where: short stacking energy: -134.420 Base-Backbone interact. energy: 0.334 local terms energy: -185.451367 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -43.781 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: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -452.187644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.187644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.187644 (E_RNA) where: Base-Base interactions energy: -310.913 where: short stacking energy: -131.165 Base-Backbone interact. energy: 0.258 local terms energy: -141.532909 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -28.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -433.811256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.811256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.811256 (E_RNA) where: Base-Base interactions energy: -276.903 where: short stacking energy: -129.318 Base-Backbone interact. energy: -1.366 local terms energy: -155.837238 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -422.332320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.332320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.332320 (E_RNA) where: Base-Base interactions energy: -274.470 where: short stacking energy: -124.961 Base-Backbone interact. energy: 0.016 local terms energy: -148.380273 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -385.242608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.242608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.242608 (E_RNA) where: Base-Base interactions energy: -257.698 where: short stacking energy: -104.690 Base-Backbone interact. energy: 0.246 local terms energy: -127.790711 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -23.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -262.112670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.112670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.112670 (E_RNA) where: Base-Base interactions energy: -148.607 where: short stacking energy: -78.808 Base-Backbone interact. energy: -0.441 local terms energy: -113.064547 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -13.055 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: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -180.568703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.568703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.568703 (E_RNA) where: Base-Base interactions energy: -72.926 where: short stacking energy: -60.789 Base-Backbone interact. energy: -0.288 local terms energy: -107.354716 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -7.567 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: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -147.751891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.751891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.751891 (E_RNA) where: Base-Base interactions energy: -42.821 where: short stacking energy: -37.697 Base-Backbone interact. energy: 0.860 local terms energy: -105.791083 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: 3.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -563.713040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.713040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.713040 (E_RNA) where: Base-Base interactions energy: -406.076 where: short stacking energy: -160.150 Base-Backbone interact. energy: 0.366 local terms energy: -158.002572 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -44.063 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: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -542.575563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.575563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.575563 (E_RNA) where: Base-Base interactions energy: -373.488 where: short stacking energy: -162.977 Base-Backbone interact. energy: -0.102 local terms energy: -168.985925 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -54.179 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: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -516.812252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.812252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.812252 (E_RNA) where: Base-Base interactions energy: -344.103 where: short stacking energy: -161.285 Base-Backbone interact. energy: 0.188 local terms energy: -172.897532 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -447.221240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.221240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.221240 (E_RNA) where: Base-Base interactions energy: -284.129 where: short stacking energy: -120.285 Base-Backbone interact. energy: -0.488 local terms energy: -162.604523 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -454.320918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.320918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.320918 (E_RNA) where: Base-Base interactions energy: -298.746 where: short stacking energy: -137.578 Base-Backbone interact. energy: 0.183 local terms energy: -155.839256 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -382.989607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.989607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.989607 (E_RNA) where: Base-Base interactions energy: -250.180 where: short stacking energy: -101.949 Base-Backbone interact. energy: 0.329 local terms energy: -133.594582 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -22.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -401.937772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.937772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.937772 (E_RNA) where: Base-Base interactions energy: -260.064 where: short stacking energy: -119.495 Base-Backbone interact. energy: -0.650 local terms energy: -141.223356 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -32.706 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: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -265.396171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.396171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.396171 (E_RNA) where: Base-Base interactions energy: -156.736 where: short stacking energy: -82.631 Base-Backbone interact. energy: 3.292 local terms energy: -111.951780 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -13.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -174.391299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.391299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.391299 (E_RNA) where: Base-Base interactions energy: -61.577 where: short stacking energy: -48.853 Base-Backbone interact. energy: -0.764 local terms energy: -112.049772 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -5.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -162.030647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.030647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.030647 (E_RNA) where: Base-Base interactions energy: -69.481 where: short stacking energy: -44.699 Base-Backbone interact. energy: 1.693 local terms energy: -94.242563 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -1.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -572.698767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.698767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.698767 (E_RNA) where: Base-Base interactions energy: -399.942 where: short stacking energy: -150.060 Base-Backbone interact. energy: -0.600 local terms energy: -172.157043 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -41.769 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: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -539.611740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.611740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.611740 (E_RNA) where: Base-Base interactions energy: -368.345 where: short stacking energy: -161.757 Base-Backbone interact. energy: -0.530 local terms energy: -170.736455 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -508.672951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.672951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.672951 (E_RNA) where: Base-Base interactions energy: -329.475 where: short stacking energy: -143.273 Base-Backbone interact. energy: -0.195 local terms energy: -179.003430 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -42.320 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: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -459.999351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.999351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.999351 (E_RNA) where: Base-Base interactions energy: -299.808 where: short stacking energy: -132.148 Base-Backbone interact. energy: -0.150 local terms energy: -160.040689 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -452.427199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.427199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.427199 (E_RNA) where: Base-Base interactions energy: -300.868 where: short stacking energy: -138.631 Base-Backbone interact. energy: -0.234 local terms energy: -151.324352 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -34.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -397.810660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.810660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.810660 (E_RNA) where: Base-Base interactions energy: -265.574 where: short stacking energy: -115.161 Base-Backbone interact. energy: 1.148 local terms energy: -133.384124 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -29.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -353.523712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.523712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.523712 (E_RNA) where: Base-Base interactions energy: -233.061 where: short stacking energy: -93.808 Base-Backbone interact. energy: 2.682 local terms energy: -123.469945 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -258.737708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.737708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.737708 (E_RNA) where: Base-Base interactions energy: -136.455 where: short stacking energy: -68.873 Base-Backbone interact. energy: -0.072 local terms energy: -122.210325 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -15.622 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: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -157.118448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.118448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.118448 (E_RNA) where: Base-Base interactions energy: -57.196 where: short stacking energy: -48.047 Base-Backbone interact. energy: 0.758 local terms energy: -100.680270 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -11.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -151.994139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.994139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.994139 (E_RNA) where: Base-Base interactions energy: -63.165 where: short stacking energy: -47.527 Base-Backbone interact. energy: -0.808 local terms energy: -88.021787 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: 11.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -554.012009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.012009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.012009 (E_RNA) where: Base-Base interactions energy: -370.345 where: short stacking energy: -158.152 Base-Backbone interact. energy: -0.441 local terms energy: -183.225983 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -553.457964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.457964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.457964 (E_RNA) where: Base-Base interactions energy: -394.176 where: short stacking energy: -150.486 Base-Backbone interact. energy: 2.324 local terms energy: -161.605189 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -479.880565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.880565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.880565 (E_RNA) where: Base-Base interactions energy: -325.770 where: short stacking energy: -146.771 Base-Backbone interact. energy: -0.441 local terms energy: -153.669526 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -496.609296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.609296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.609296 (E_RNA) where: Base-Base interactions energy: -337.056 where: short stacking energy: -143.542 Base-Backbone interact. energy: -0.181 local terms energy: -159.372356 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -37.912 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: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -407.384959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.384959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.384959 (E_RNA) where: Base-Base interactions energy: -266.138 where: short stacking energy: -110.657 Base-Backbone interact. energy: -1.001 local terms energy: -140.246208 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -25.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -465.499347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.499347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.499347 (E_RNA) where: Base-Base interactions energy: -320.338 where: short stacking energy: -139.888 Base-Backbone interact. energy: -0.353 local terms energy: -144.808303 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -374.867888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.867888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.867888 (E_RNA) where: Base-Base interactions energy: -233.600 where: short stacking energy: -102.207 Base-Backbone interact. energy: -0.794 local terms energy: -140.474126 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -24.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -224.337329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.337329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.337329 (E_RNA) where: Base-Base interactions energy: -117.368 where: short stacking energy: -59.810 Base-Backbone interact. energy: -0.218 local terms energy: -106.807624 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -5.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -172.260762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.260762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.260762 (E_RNA) where: Base-Base interactions energy: -68.118 where: short stacking energy: -47.190 Base-Backbone interact. energy: 1.369 local terms energy: -105.511624 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: 2.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -147.323393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.323393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.323393 (E_RNA) where: Base-Base interactions energy: -46.812 where: short stacking energy: -33.762 Base-Backbone interact. energy: -0.822 local terms energy: -99.688823 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: 3.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -557.822819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.822819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.822819 (E_RNA) where: Base-Base interactions energy: -371.932 where: short stacking energy: -157.483 Base-Backbone interact. energy: -0.709 local terms energy: -185.182046 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -37.431 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -560.069825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.069825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.069825 (E_RNA) where: Base-Base interactions energy: -390.788 where: short stacking energy: -152.657 Base-Backbone interact. energy: 0.411 local terms energy: -169.692674 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -39.645 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: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -486.304065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.304065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.304065 (E_RNA) where: Base-Base interactions energy: -321.438 where: short stacking energy: -142.571 Base-Backbone interact. energy: -0.483 local terms energy: -164.382554 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -39.338 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -41.637 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: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -461.786553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.786553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.786553 (E_RNA) where: Base-Base interactions energy: -303.639 where: short stacking energy: -128.839 Base-Backbone interact. energy: -0.361 local terms energy: -157.786681 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -34.455 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: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -474.565364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.565364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.565364 (E_RNA) where: Base-Base interactions energy: -320.235 where: short stacking energy: -136.105 Base-Backbone interact. energy: -0.665 local terms energy: -153.665788 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -28.641 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: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -447.004195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.004195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.004195 (E_RNA) where: Base-Base interactions energy: -295.522 where: short stacking energy: -121.262 Base-Backbone interact. energy: -0.176 local terms energy: -151.523385 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -34.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -378.114337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.114337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.114337 (E_RNA) where: Base-Base interactions energy: -243.155 where: short stacking energy: -105.792 Base-Backbone interact. energy: 1.432 local terms energy: -136.391997 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -18.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -260.622045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.622045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.622045 (E_RNA) where: Base-Base interactions energy: -135.028 where: short stacking energy: -71.578 Base-Backbone interact. energy: -0.170 local terms energy: -125.515248 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -14.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -162.631260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.631260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.631260 (E_RNA) where: Base-Base interactions energy: -63.345 where: short stacking energy: -51.469 Base-Backbone interact. energy: 0.462 local terms energy: -99.748965 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -0.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -143.492707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.492707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.492707 (E_RNA) where: Base-Base interactions energy: -51.079 where: short stacking energy: -33.132 Base-Backbone interact. energy: -0.786 local terms energy: -91.628063 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -36.150 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: 6.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -563.891861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.891861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.891861 (E_RNA) where: Base-Base interactions energy: -385.132 where: short stacking energy: -146.817 Base-Backbone interact. energy: -0.511 local terms energy: -178.249496 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -29.342 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: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -544.355321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.355321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.355321 (E_RNA) where: Base-Base interactions energy: -369.880 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.940 local terms energy: -173.535934 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -45.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -515.122867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.122867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.122867 (E_RNA) where: Base-Base interactions energy: -350.190 where: short stacking energy: -138.816 Base-Backbone interact. energy: -0.203 local terms energy: -164.730352 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -43.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -479.336643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.336643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.336643 (E_RNA) where: Base-Base interactions energy: -320.518 where: short stacking energy: -135.953 Base-Backbone interact. energy: -0.590 local terms energy: -158.228669 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -43.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -457.397544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.397544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.397544 (E_RNA) where: Base-Base interactions energy: -303.566 where: short stacking energy: -137.351 Base-Backbone interact. energy: -0.258 local terms energy: -153.573499 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -34.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -451.637850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.637850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.637850 (E_RNA) where: Base-Base interactions energy: -301.266 where: short stacking energy: -129.364 Base-Backbone interact. energy: -0.189 local terms energy: -150.182987 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -34.836 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: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -384.740731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.740731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.740731 (E_RNA) where: Base-Base interactions energy: -240.564 where: short stacking energy: -97.309 Base-Backbone interact. energy: -0.149 local terms energy: -144.027845 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -26.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -272.619879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.619879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.619879 (E_RNA) where: Base-Base interactions energy: -135.719 where: short stacking energy: -65.634 Base-Backbone interact. energy: -0.239 local terms energy: -136.661946 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -18.309 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: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -184.567255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.567255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.567255 (E_RNA) where: Base-Base interactions energy: -77.239 where: short stacking energy: -55.606 Base-Backbone interact. energy: 1.987 local terms energy: -109.314798 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -1.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -148.185287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.185287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.185287 (E_RNA) where: Base-Base interactions energy: -39.759 where: short stacking energy: -39.339 Base-Backbone interact. energy: 0.128 local terms energy: -108.554198 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -3.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -570.340078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.340078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.340078 (E_RNA) where: Base-Base interactions energy: -405.587 where: short stacking energy: -167.550 Base-Backbone interact. energy: -0.804 local terms energy: -164.760737 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -534.493048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.493048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.493048 (E_RNA) where: Base-Base interactions energy: -370.279 where: short stacking energy: -155.363 Base-Backbone interact. energy: -0.773 local terms energy: -163.441312 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -544.216434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.216434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.216434 (E_RNA) where: Base-Base interactions energy: -366.614 where: short stacking energy: -160.507 Base-Backbone interact. energy: -1.334 local terms energy: -176.267777 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -26.337 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: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -524.237324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.237324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.237324 (E_RNA) where: Base-Base interactions energy: -354.728 where: short stacking energy: -151.801 Base-Backbone interact. energy: 1.145 local terms energy: -170.676051 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -450.655458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.655458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.655458 (E_RNA) where: Base-Base interactions energy: -300.424 where: short stacking energy: -114.837 Base-Backbone interact. energy: -0.260 local terms energy: -149.971271 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -18.437 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: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -441.232222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.232222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.232222 (E_RNA) where: Base-Base interactions energy: -293.697 where: short stacking energy: -117.923 Base-Backbone interact. energy: -0.216 local terms energy: -147.318574 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -32.497 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: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -390.956717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.956717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.956717 (E_RNA) where: Base-Base interactions energy: -250.211 where: short stacking energy: -105.183 Base-Backbone interact. energy: -0.672 local terms energy: -140.073731 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -278.911772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.911772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.911772 (E_RNA) where: Base-Base interactions energy: -160.557 where: short stacking energy: -88.341 Base-Backbone interact. energy: -0.328 local terms energy: -118.026685 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -17.373 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: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -191.693495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.693495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.693495 (E_RNA) where: Base-Base interactions energy: -93.345 where: short stacking energy: -67.973 Base-Backbone interact. energy: -0.294 local terms energy: -98.053998 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -4.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -168.217053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.217053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.217053 (E_RNA) where: Base-Base interactions energy: -71.556 where: short stacking energy: -52.126 Base-Backbone interact. energy: 0.753 local terms energy: -97.413846 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -1.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -565.337192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.337192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.337192 (E_RNA) where: Base-Base interactions energy: -393.056 where: short stacking energy: -154.572 Base-Backbone interact. energy: -0.647 local terms energy: -171.634795 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -40.771 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: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -533.719972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.719972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.719972 (E_RNA) where: Base-Base interactions energy: -371.535 where: short stacking energy: -149.388 Base-Backbone interact. energy: 0.350 local terms energy: -162.535310 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -46.041 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: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -532.314810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.314810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.314810 (E_RNA) where: Base-Base interactions energy: -361.666 where: short stacking energy: -156.992 Base-Backbone interact. energy: -0.919 local terms energy: -169.729674 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -507.748641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.748641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.748641 (E_RNA) where: Base-Base interactions energy: -333.978 where: short stacking energy: -140.004 Base-Backbone interact. energy: -0.198 local terms energy: -173.573294 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -42.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -444.532453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.532453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.532453 (E_RNA) where: Base-Base interactions energy: -310.928 where: short stacking energy: -128.656 Base-Backbone interact. energy: -0.571 local terms energy: -133.034068 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -39.781 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: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -440.885743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.885743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.885743 (E_RNA) where: Base-Base interactions energy: -291.965 where: short stacking energy: -125.529 Base-Backbone interact. energy: -0.067 local terms energy: -148.854342 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -30.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -398.441791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.441791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.441791 (E_RNA) where: Base-Base interactions energy: -262.864 where: short stacking energy: -111.995 Base-Backbone interact. energy: -0.156 local terms energy: -135.422033 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -29.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -209.378045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.378045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.378045 (E_RNA) where: Base-Base interactions energy: -99.326 where: short stacking energy: -55.076 Base-Backbone interact. energy: -0.375 local terms energy: -109.677223 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -35.581 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -177.646204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.646204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.646204 (E_RNA) where: Base-Base interactions energy: -81.187 where: short stacking energy: -60.976 Base-Backbone interact. energy: -0.456 local terms energy: -96.002901 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -10.204 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: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -152.247633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.247633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.247633 (E_RNA) where: Base-Base interactions energy: -51.511 where: short stacking energy: -39.203 Base-Backbone interact. energy: -0.679 local terms energy: -100.057460 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: 5.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -564.407314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.407314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.407314 (E_RNA) where: Base-Base interactions energy: -392.714 where: short stacking energy: -152.070 Base-Backbone interact. energy: -0.610 local terms energy: -171.082678 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -550.701694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.701694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.701694 (E_RNA) where: Base-Base interactions energy: -369.461 where: short stacking energy: -155.638 Base-Backbone interact. energy: -0.593 local terms energy: -180.647960 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -537.294228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.294228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.294228 (E_RNA) where: Base-Base interactions energy: -355.095 where: short stacking energy: -145.704 Base-Backbone interact. energy: -1.584 local terms energy: -180.614751 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -497.383661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.383661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.383661 (E_RNA) where: Base-Base interactions energy: -321.994 where: short stacking energy: -138.836 Base-Backbone interact. energy: -0.515 local terms energy: -174.874842 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -44.705 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: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -459.953126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.953126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.953126 (E_RNA) where: Base-Base interactions energy: -313.481 where: short stacking energy: -126.210 Base-Backbone interact. energy: 0.377 local terms energy: -146.849235 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -416.775566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.775566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.775566 (E_RNA) where: Base-Base interactions energy: -262.905 where: short stacking energy: -111.846 Base-Backbone interact. energy: -0.619 local terms energy: -153.252003 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -34.102 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: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -394.412635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.412635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.412635 (E_RNA) where: Base-Base interactions energy: -257.924 where: short stacking energy: -102.621 Base-Backbone interact. energy: 0.210 local terms energy: -136.698817 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -27.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -174.243802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.243802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.243802 (E_RNA) where: Base-Base interactions energy: -62.626 where: short stacking energy: -54.702 Base-Backbone interact. energy: -0.165 local terms energy: -111.452919 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: 5.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -164.577367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.577367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.577367 (E_RNA) where: Base-Base interactions energy: -57.837 where: short stacking energy: -46.734 Base-Backbone interact. energy: -0.878 local terms energy: -105.863094 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: 3.277 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: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -146.702589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.702589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.702589 (E_RNA) where: Base-Base interactions energy: -42.852 where: short stacking energy: -27.606 Base-Backbone interact. energy: -0.330 local terms energy: -103.521204 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -15.653 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: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -577.779867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.779867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.779867 (E_RNA) where: Base-Base interactions energy: -407.883 where: short stacking energy: -154.085 Base-Backbone interact. energy: -0.140 local terms energy: -169.756465 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -38.073 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: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -552.671003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.671003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.671003 (E_RNA) where: Base-Base interactions energy: -363.034 where: short stacking energy: -165.485 Base-Backbone interact. energy: 0.696 local terms energy: -190.332975 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -54.195 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: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -539.448241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.448241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.448241 (E_RNA) where: Base-Base interactions energy: -369.622 where: short stacking energy: -153.799 Base-Backbone interact. energy: -0.641 local terms energy: -169.185812 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -44.829 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: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -502.133976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.133976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.133976 (E_RNA) where: Base-Base interactions energy: -331.331 where: short stacking energy: -136.679 Base-Backbone interact. energy: -2.262 local terms energy: -168.540409 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -43.039 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: 278 Temperature: 1.100000 Total energy: -461.020529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.020529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.020529 (E_RNA) where: Base-Base interactions energy: -299.858 where: short stacking energy: -118.897 Base-Backbone interact. energy: -0.498 local terms energy: -161.143330 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -38.046 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -409.947558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.947558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.947558 (E_RNA) where: Base-Base interactions energy: -261.975 where: short stacking energy: -116.049 Base-Backbone interact. energy: -0.038 local terms energy: -147.934150 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -31.002 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: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -368.669516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.669516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.669516 (E_RNA) where: Base-Base interactions energy: -258.849 where: short stacking energy: -108.985 Base-Backbone interact. energy: -0.169 local terms energy: -109.651642 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -24.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -194.187242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.187242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.187242 (E_RNA) where: Base-Base interactions energy: -78.084 where: short stacking energy: -60.170 Base-Backbone interact. energy: 0.375 local terms energy: -116.478510 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -6.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -168.055277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.055277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.055277 (E_RNA) where: Base-Base interactions energy: -61.453 where: short stacking energy: -41.269 Base-Backbone interact. energy: -0.754 local terms energy: -105.848696 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: 1.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -140.190558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.190558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.190558 (E_RNA) where: Base-Base interactions energy: -45.275 where: short stacking energy: -41.351 Base-Backbone interact. energy: -0.084 local terms energy: -95.724378 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: 3.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -576.987850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.987850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.987850 (E_RNA) where: Base-Base interactions energy: -403.723 where: short stacking energy: -160.402 Base-Backbone interact. energy: -0.799 local terms energy: -172.466375 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -27.367 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: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -546.789576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.789576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.789576 (E_RNA) where: Base-Base interactions energy: -370.355 where: short stacking energy: -152.502 Base-Backbone interact. energy: -0.874 local terms energy: -175.560695 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -541.876030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.876030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.876030 (E_RNA) where: Base-Base interactions energy: -355.854 where: short stacking energy: -160.953 Base-Backbone interact. energy: -0.478 local terms energy: -185.544198 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -52.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -453.711082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.711082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.711082 (E_RNA) where: Base-Base interactions energy: -298.165 where: short stacking energy: -128.855 Base-Backbone interact. energy: 0.373 local terms energy: -155.919058 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -43.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -470.843812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.843812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.843812 (E_RNA) where: Base-Base interactions energy: -318.094 where: short stacking energy: -138.247 Base-Backbone interact. energy: -0.128 local terms energy: -152.622315 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -39.054 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: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -413.691594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.691594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.691594 (E_RNA) where: Base-Base interactions energy: -264.797 where: short stacking energy: -125.269 Base-Backbone interact. energy: -1.021 local terms energy: -147.873160 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -373.817573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.817573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.817573 (E_RNA) where: Base-Base interactions energy: -242.365 where: short stacking energy: -98.605 Base-Backbone interact. energy: -0.169 local terms energy: -131.283401 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -20.255 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: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -173.061143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.061143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.061143 (E_RNA) where: Base-Base interactions energy: -65.177 where: short stacking energy: -37.661 Base-Backbone interact. energy: -0.631 local terms energy: -107.252900 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: 7.059 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: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -160.238467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.238467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.238467 (E_RNA) where: Base-Base interactions energy: -67.273 where: short stacking energy: -51.876 Base-Backbone interact. energy: -0.515 local terms energy: -92.451269 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: 1.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -151.504476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.504476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.504476 (E_RNA) where: Base-Base interactions energy: -51.381 where: short stacking energy: -36.961 Base-Backbone interact. energy: 0.192 local terms energy: -100.315321 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -1.009 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: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -585.414840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.414840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.414840 (E_RNA) where: Base-Base interactions energy: -408.622 where: short stacking energy: -162.290 Base-Backbone interact. energy: -0.306 local terms energy: -176.486976 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -41.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -539.093530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.093530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.093530 (E_RNA) where: Base-Base interactions energy: -372.208 where: short stacking energy: -154.094 Base-Backbone interact. energy: -0.126 local terms energy: -166.758994 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -40.303 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: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -545.400316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.400316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.400316 (E_RNA) where: Base-Base interactions energy: -376.046 where: short stacking energy: -164.579 Base-Backbone interact. energy: -0.755 local terms energy: -168.599207 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -458.906541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.906541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.906541 (E_RNA) where: Base-Base interactions energy: -305.358 where: short stacking energy: -123.699 Base-Backbone interact. energy: -0.402 local terms energy: -153.164541 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -32.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -435.460797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.460797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.460797 (E_RNA) where: Base-Base interactions energy: -288.713 where: short stacking energy: -117.465 Base-Backbone interact. energy: 0.838 local terms energy: -147.585763 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -28.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -455.995420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.995420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.995420 (E_RNA) where: Base-Base interactions energy: -308.000 where: short stacking energy: -134.039 Base-Backbone interact. energy: -1.655 local terms energy: -146.340434 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -376.854189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.854189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.854189 (E_RNA) where: Base-Base interactions energy: -235.003 where: short stacking energy: -96.718 Base-Backbone interact. energy: -0.745 local terms energy: -141.105922 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -25.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -189.869241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.869241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.869241 (E_RNA) where: Base-Base interactions energy: -82.162 where: short stacking energy: -54.761 Base-Backbone interact. energy: -0.193 local terms energy: -107.514442 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: 4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -157.626570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.626570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.626570 (E_RNA) where: Base-Base interactions energy: -56.738 where: short stacking energy: -38.441 Base-Backbone interact. energy: -0.036 local terms energy: -100.852176 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: 4.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -146.861285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.861285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.861285 (E_RNA) where: Base-Base interactions energy: -42.882 where: short stacking energy: -36.738 Base-Backbone interact. energy: 0.534 local terms energy: -105.088200 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -6.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -569.973730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.973730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.973730 (E_RNA) where: Base-Base interactions energy: -392.647 where: short stacking energy: -145.290 Base-Backbone interact. energy: -0.190 local terms energy: -177.136348 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -39.163 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: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -543.365981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.365981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.365981 (E_RNA) where: Base-Base interactions energy: -365.317 where: short stacking energy: -157.102 Base-Backbone interact. energy: -0.904 local terms energy: -177.145031 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -39.644 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: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -553.652959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.652959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.652959 (E_RNA) where: Base-Base interactions energy: -379.026 where: short stacking energy: -169.988 Base-Backbone interact. energy: -0.294 local terms energy: -174.333154 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -51.144 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: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -470.953804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.953804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.953804 (E_RNA) where: Base-Base interactions energy: -301.349 where: short stacking energy: -134.225 Base-Backbone interact. energy: -1.557 local terms energy: -168.048123 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -407.460093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.460093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.460093 (E_RNA) where: Base-Base interactions energy: -255.538 where: short stacking energy: -106.098 Base-Backbone interact. energy: 0.213 local terms energy: -152.135592 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -21.351 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: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -466.828030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.828030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.828030 (E_RNA) where: Base-Base interactions energy: -314.158 where: short stacking energy: -149.564 Base-Backbone interact. energy: -0.326 local terms energy: -152.480173 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -369.851690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.851690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.851690 (E_RNA) where: Base-Base interactions energy: -230.927 where: short stacking energy: -91.759 Base-Backbone interact. energy: -0.139 local terms energy: -138.785380 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -23.331 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: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -167.390935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.390935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.390935 (E_RNA) where: Base-Base interactions energy: -71.730 where: short stacking energy: -48.596 Base-Backbone interact. energy: -0.921 local terms energy: -94.740136 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -1.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -186.016580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.016580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.016580 (E_RNA) where: Base-Base interactions energy: -88.670 where: short stacking energy: -54.887 Base-Backbone interact. energy: -0.408 local terms energy: -97.375468 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: 4.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -146.675408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.675408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.675408 (E_RNA) where: Base-Base interactions energy: -56.912 where: short stacking energy: -47.448 Base-Backbone interact. energy: -0.780 local terms energy: -88.983515 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -3.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -555.959187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.959187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.959187 (E_RNA) where: Base-Base interactions energy: -390.351 where: short stacking energy: -155.382 Base-Backbone interact. energy: -0.237 local terms energy: -165.371140 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -42.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -533.583362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.583362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.583362 (E_RNA) where: Base-Base interactions energy: -366.060 where: short stacking energy: -135.311 Base-Backbone interact. energy: -0.675 local terms energy: -166.848363 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -32.537 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: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -547.740040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.740040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.740040 (E_RNA) where: Base-Base interactions energy: -379.601 where: short stacking energy: -172.546 Base-Backbone interact. energy: -0.958 local terms energy: -167.181055 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -52.208 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: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -468.163969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.163969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.163969 (E_RNA) where: Base-Base interactions energy: -308.133 where: short stacking energy: -129.242 Base-Backbone interact. energy: 0.182 local terms energy: -160.813075 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -39.702 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -492.682251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.682251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.682251 (E_RNA) where: Base-Base interactions energy: -326.899 where: short stacking energy: -145.251 Base-Backbone interact. energy: 0.235 local terms energy: -166.017771 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -44.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -403.993108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.993108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.993108 (E_RNA) where: Base-Base interactions energy: -251.430 where: short stacking energy: -102.831 Base-Backbone interact. energy: -0.511 local terms energy: -152.052238 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -31.396 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: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -382.892410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.892410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.892410 (E_RNA) where: Base-Base interactions energy: -257.504 where: short stacking energy: -102.154 Base-Backbone interact. energy: -1.206 local terms energy: -124.182666 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -18.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -175.637728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.637728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.637728 (E_RNA) where: Base-Base interactions energy: -64.188 where: short stacking energy: -48.530 Base-Backbone interact. energy: -0.815 local terms energy: -110.635000 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -6.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -163.191102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.191102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.191102 (E_RNA) where: Base-Base interactions energy: -56.255 where: short stacking energy: -46.637 Base-Backbone interact. energy: -0.591 local terms energy: -106.344436 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -3.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -138.932618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.932618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.932618 (E_RNA) where: Base-Base interactions energy: -49.784 where: short stacking energy: -35.563 Base-Backbone interact. energy: -0.444 local terms energy: -88.704599 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: 3.718 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: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -569.800529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.800529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.800529 (E_RNA) where: Base-Base interactions energy: -393.556 where: short stacking energy: -161.078 Base-Backbone interact. energy: 1.354 local terms energy: -177.598734 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -541.047737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.047737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.047737 (E_RNA) where: Base-Base interactions energy: -360.142 where: short stacking energy: -163.396 Base-Backbone interact. energy: -0.889 local terms energy: -180.016870 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -53.470 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: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -514.298921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.298921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.298921 (E_RNA) where: Base-Base interactions energy: -355.117 where: short stacking energy: -143.640 Base-Backbone interact. energy: -0.974 local terms energy: -158.207965 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -483.517610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.517610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.517610 (E_RNA) where: Base-Base interactions energy: -312.462 where: short stacking energy: -149.613 Base-Backbone interact. energy: -0.215 local terms energy: -170.840154 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -37.580 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -520.788366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.788366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.788366 (E_RNA) where: Base-Base interactions energy: -362.912 where: short stacking energy: -157.354 Base-Backbone interact. energy: -0.307 local terms energy: -157.568834 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -45.783 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: 283 Temperature: 1.150000 Total energy: -400.857422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.857422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.857422 (E_RNA) where: Base-Base interactions energy: -264.927 where: short stacking energy: -108.480 Base-Backbone interact. energy: 3.011 local terms energy: -138.941302 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -24.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -389.606869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.606869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.606869 (E_RNA) where: Base-Base interactions energy: -258.226 where: short stacking energy: -111.854 Base-Backbone interact. energy: -0.619 local terms energy: -130.761701 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -183.955723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.955723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.955723 (E_RNA) where: Base-Base interactions energy: -79.652 where: short stacking energy: -52.995 Base-Backbone interact. energy: -1.381 local terms energy: -102.922819 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -5.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -156.872669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.872669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.872669 (E_RNA) where: Base-Base interactions energy: -63.565 where: short stacking energy: -51.688 Base-Backbone interact. energy: -0.182 local terms energy: -93.125298 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -6.184 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: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -143.893957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.893957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.893957 (E_RNA) where: Base-Base interactions energy: -53.517 where: short stacking energy: -36.318 Base-Backbone interact. energy: -1.075 local terms energy: -89.302440 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: 15.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -566.880827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.880827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.880827 (E_RNA) where: Base-Base interactions energy: -402.127 where: short stacking energy: -178.168 Base-Backbone interact. energy: -0.377 local terms energy: -164.827052 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -550.812591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.812591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.812591 (E_RNA) where: Base-Base interactions energy: -359.670 where: short stacking energy: -155.267 Base-Backbone interact. energy: -0.007 local terms energy: -191.135707 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -53.110 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: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -532.121934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.121934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.121934 (E_RNA) where: Base-Base interactions energy: -382.457 where: short stacking energy: -142.385 Base-Backbone interact. energy: -0.614 local terms energy: -149.050678 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -32.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -490.256079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.256079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.256079 (E_RNA) where: Base-Base interactions energy: -311.431 where: short stacking energy: -136.773 Base-Backbone interact. energy: -2.263 local terms energy: -176.562029 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -38.411 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -42.011 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: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -484.107737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.107737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.107737 (E_RNA) where: Base-Base interactions energy: -327.272 where: short stacking energy: -146.778 Base-Backbone interact. energy: -0.096 local terms energy: -156.739888 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -43.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -395.022263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.022263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.022263 (E_RNA) where: Base-Base interactions energy: -261.025 where: short stacking energy: -105.758 Base-Backbone interact. energy: 3.269 local terms energy: -137.266269 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -27.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -398.362854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.362854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.362854 (E_RNA) where: Base-Base interactions energy: -253.024 where: short stacking energy: -105.028 Base-Backbone interact. energy: -0.170 local terms energy: -145.169130 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -31.767 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: 284 Temperature: 1.250000 Total energy: -179.723774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.723774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.723774 (E_RNA) where: Base-Base interactions energy: -56.781 where: short stacking energy: -38.742 Base-Backbone interact. energy: 0.811 local terms energy: -123.753371 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -4.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -164.698805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.698805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.698805 (E_RNA) where: Base-Base interactions energy: -73.064 where: short stacking energy: -48.985 Base-Backbone interact. energy: -0.418 local terms energy: -91.216485 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: 3.084 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: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -149.861894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.861894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.861894 (E_RNA) where: Base-Base interactions energy: -57.681 where: short stacking energy: -36.510 Base-Backbone interact. energy: -1.946 local terms energy: -90.234938 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: 10.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -544.635223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.635223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.635223 (E_RNA) where: Base-Base interactions energy: -362.648 where: short stacking energy: -144.721 Base-Backbone interact. energy: 0.569 local terms energy: -182.556220 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -50.493 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: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -565.148357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.148357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.148357 (E_RNA) where: Base-Base interactions energy: -384.989 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.416 local terms energy: -179.743011 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -53.349 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: 285 Temperature: 1.000000 Total energy: -529.768247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.768247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.768247 (E_RNA) where: Base-Base interactions energy: -368.956 where: short stacking energy: -139.659 Base-Backbone interact. energy: -0.308 local terms energy: -160.503932 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -500.049631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.049631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.049631 (E_RNA) where: Base-Base interactions energy: -338.126 where: short stacking energy: -152.739 Base-Backbone interact. energy: -0.255 local terms energy: -161.668014 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -24.433 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: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -478.966090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.966090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.966090 (E_RNA) where: Base-Base interactions energy: -336.947 where: short stacking energy: -146.348 Base-Backbone interact. energy: 3.457 local terms energy: -145.476096 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -402.994167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.994167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.994167 (E_RNA) where: Base-Base interactions energy: -249.783 where: short stacking energy: -107.934 Base-Backbone interact. energy: -0.438 local terms energy: -153.629692 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -25.322 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: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -390.202470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.202470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.202470 (E_RNA) where: Base-Base interactions energy: -252.892 where: short stacking energy: -98.880 Base-Backbone interact. energy: 0.154 local terms energy: -137.483129 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -27.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -177.548832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.548832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.548832 (E_RNA) where: Base-Base interactions energy: -60.947 where: short stacking energy: -47.899 Base-Backbone interact. energy: -0.286 local terms energy: -116.316019 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -6.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -147.262527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.262527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.262527 (E_RNA) where: Base-Base interactions energy: -56.206 where: short stacking energy: -48.585 Base-Backbone interact. energy: 0.304 local terms energy: -91.360215 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -7.847 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: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -145.243692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.243692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.243692 (E_RNA) where: Base-Base interactions energy: -42.937 where: short stacking energy: -34.459 Base-Backbone interact. energy: -0.562 local terms energy: -101.744557 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: 4.861 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: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -566.707818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.707818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.707818 (E_RNA) where: Base-Base interactions energy: -389.883 where: short stacking energy: -172.620 Base-Backbone interact. energy: 0.635 local terms energy: -177.459552 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -52.049 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: 286 Temperature: 0.950000 Total energy: -559.810055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.810055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.810055 (E_RNA) where: Base-Base interactions energy: -393.245 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.417 local terms energy: -166.148309 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -45.815 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: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -522.338309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.338309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.338309 (E_RNA) where: Base-Base interactions energy: -351.853 where: short stacking energy: -143.514 Base-Backbone interact. energy: -0.421 local terms energy: -170.064995 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -49.248 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: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -507.943994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.943994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.943994 (E_RNA) where: Base-Base interactions energy: -355.881 where: short stacking energy: -147.649 Base-Backbone interact. energy: -0.017 local terms energy: -152.045695 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -38.773 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: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -418.678758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.678758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.678758 (E_RNA) where: Base-Base interactions energy: -275.462 where: short stacking energy: -108.490 Base-Backbone interact. energy: 1.452 local terms energy: -144.668755 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -28.690 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: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -440.644833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.644833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.644833 (E_RNA) where: Base-Base interactions energy: -293.170 where: short stacking energy: -125.446 Base-Backbone interact. energy: -1.149 local terms energy: -146.325835 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -30.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -393.263826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.263826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.263826 (E_RNA) where: Base-Base interactions energy: -249.507 where: short stacking energy: -105.767 Base-Backbone interact. energy: -0.178 local terms energy: -143.579615 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -36.032 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -25.480 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: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -173.627925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.627925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.627925 (E_RNA) where: Base-Base interactions energy: -68.432 where: short stacking energy: -52.912 Base-Backbone interact. energy: -0.365 local terms energy: -104.970590 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -33.808 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -1.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -153.336570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.336570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.336570 (E_RNA) where: Base-Base interactions energy: -58.205 where: short stacking energy: -37.735 Base-Backbone interact. energy: -0.183 local terms energy: -94.948732 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: 5.078 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: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -138.666010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.666010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.666010 (E_RNA) where: Base-Base interactions energy: -48.467 where: short stacking energy: -41.214 Base-Backbone interact. energy: 5.209 local terms energy: -95.408756 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: 3.831 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: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -570.317035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.317035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.317035 (E_RNA) where: Base-Base interactions energy: -386.301 where: short stacking energy: -170.388 Base-Backbone interact. energy: -0.244 local terms energy: -183.772491 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -52.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -547.752732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.752732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.752732 (E_RNA) where: Base-Base interactions energy: -375.825 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.125 local terms energy: -171.803526 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -538.657909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.657909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.657909 (E_RNA) where: Base-Base interactions energy: -378.198 where: short stacking energy: -160.038 Base-Backbone interact. energy: -1.129 local terms energy: -159.330892 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -499.619550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.619550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.619550 (E_RNA) where: Base-Base interactions energy: -340.511 where: short stacking energy: -130.886 Base-Backbone interact. energy: -0.448 local terms energy: -160.601013 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.940 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -421.554651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.554651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.554651 (E_RNA) where: Base-Base interactions energy: -269.883 where: short stacking energy: -114.549 Base-Backbone interact. energy: -0.460 local terms energy: -151.211747 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -27.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -452.615744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.615744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.615744 (E_RNA) where: Base-Base interactions energy: -305.605 where: short stacking energy: -133.826 Base-Backbone interact. energy: -0.505 local terms energy: -146.505131 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -36.236 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: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -376.477888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.477888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.477888 (E_RNA) where: Base-Base interactions energy: -235.013 where: short stacking energy: -104.288 Base-Backbone interact. energy: 0.139 local terms energy: -141.604215 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -27.954 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: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -219.330892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.330892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.330892 (E_RNA) where: Base-Base interactions energy: -94.923 where: short stacking energy: -55.922 Base-Backbone interact. energy: 1.108 local terms energy: -125.515525 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -7.260 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: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -162.282670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.282670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.282670 (E_RNA) where: Base-Base interactions energy: -62.897 where: short stacking energy: -48.754 Base-Backbone interact. energy: 0.694 local terms energy: -100.079870 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: 1.895 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: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -143.709763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.709763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.709763 (E_RNA) where: Base-Base interactions energy: -52.817 where: short stacking energy: -34.740 Base-Backbone interact. energy: -1.322 local terms energy: -89.570822 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: 6.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -567.498252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.498252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.498252 (E_RNA) where: Base-Base interactions energy: -375.533 where: short stacking energy: -170.482 Base-Backbone interact. energy: -0.193 local terms energy: -191.771844 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -53.753 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: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -525.465504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.465504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.465504 (E_RNA) where: Base-Base interactions energy: -343.348 where: short stacking energy: -151.185 Base-Backbone interact. energy: -0.494 local terms energy: -181.623954 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -37.277 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -532.479425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.479425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.479425 (E_RNA) where: Base-Base interactions energy: -378.627 where: short stacking energy: -136.946 Base-Backbone interact. energy: 0.295 local terms energy: -155.068221 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -524.438650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.438650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.438650 (E_RNA) where: Base-Base interactions energy: -356.735 where: short stacking energy: -138.937 Base-Backbone interact. energy: -0.274 local terms energy: -167.429936 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -467.342583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.342583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.342583 (E_RNA) where: Base-Base interactions energy: -310.338 where: short stacking energy: -125.793 Base-Backbone interact. energy: -0.222 local terms energy: -156.783116 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -32.691 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: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -419.025895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.025895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.025895 (E_RNA) where: Base-Base interactions energy: -261.319 where: short stacking energy: -120.340 Base-Backbone interact. energy: -0.526 local terms energy: -157.181008 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -32.173 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: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -388.326579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.326579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.326579 (E_RNA) where: Base-Base interactions energy: -244.899 where: short stacking energy: -106.359 Base-Backbone interact. energy: 0.779 local terms energy: -145.419953 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -32.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -193.021429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.021429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.021429 (E_RNA) where: Base-Base interactions energy: -108.628 where: short stacking energy: -64.528 Base-Backbone interact. energy: -1.081 local terms energy: -83.312456 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: 5.108 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: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -177.001392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.001392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.001392 (E_RNA) where: Base-Base interactions energy: -74.587 where: short stacking energy: -54.451 Base-Backbone interact. energy: 0.309 local terms energy: -102.723747 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -4.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -148.219151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.219151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.219151 (E_RNA) where: Base-Base interactions energy: -48.022 where: short stacking energy: -46.830 Base-Backbone interact. energy: 0.505 local terms energy: -100.702600 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -10.222 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: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -563.593765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.593765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.593765 (E_RNA) where: Base-Base interactions energy: -367.318 where: short stacking energy: -172.997 Base-Backbone interact. energy: -0.084 local terms energy: -196.438213 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -54.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -572.924622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.924622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.924622 (E_RNA) where: Base-Base interactions energy: -401.933 where: short stacking energy: -160.614 Base-Backbone interact. energy: 0.856 local terms energy: -171.847918 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -511.710545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.710545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.710545 (E_RNA) where: Base-Base interactions energy: -355.163 where: short stacking energy: -145.089 Base-Backbone interact. energy: -0.459 local terms energy: -156.088727 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -39.473 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: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -522.882564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.882564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.882564 (E_RNA) where: Base-Base interactions energy: -356.603 where: short stacking energy: -139.670 Base-Backbone interact. energy: 0.069 local terms energy: -166.348216 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -453.062362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.062362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.062362 (E_RNA) where: Base-Base interactions energy: -300.085 where: short stacking energy: -118.037 Base-Backbone interact. energy: -1.251 local terms energy: -151.725699 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -31.732 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: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -417.254952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.254952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.254952 (E_RNA) where: Base-Base interactions energy: -257.227 where: short stacking energy: -113.250 Base-Backbone interact. energy: -0.300 local terms energy: -159.728475 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -35.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -375.340494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.340494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.340494 (E_RNA) where: Base-Base interactions energy: -232.257 where: short stacking energy: -102.522 Base-Backbone interact. energy: -0.967 local terms energy: -142.116624 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -23.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -166.264999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.264999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.264999 (E_RNA) where: Base-Base interactions energy: -62.169 where: short stacking energy: -52.448 Base-Backbone interact. energy: -1.273 local terms energy: -102.822439 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -2.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -165.637878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.637878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.637878 (E_RNA) where: Base-Base interactions energy: -73.579 where: short stacking energy: -47.379 Base-Backbone interact. energy: -0.386 local terms energy: -91.673315 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -2.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -145.971055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.971055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.971055 (E_RNA) where: Base-Base interactions energy: -34.386 where: short stacking energy: -33.249 Base-Backbone interact. energy: -0.089 local terms energy: -111.496240 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: 1.102 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: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -570.051068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.051068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.051068 (E_RNA) where: Base-Base interactions energy: -377.518 where: short stacking energy: -158.255 Base-Backbone interact. energy: -0.112 local terms energy: -192.421040 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -54.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -549.731571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.731571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.731571 (E_RNA) where: Base-Base interactions energy: -384.709 where: short stacking energy: -143.438 Base-Backbone interact. energy: 0.238 local terms energy: -166.612132 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -37.273 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -544.072757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.072757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.072757 (E_RNA) where: Base-Base interactions energy: -377.744 where: short stacking energy: -151.652 Base-Backbone interact. energy: -0.283 local terms energy: -166.045935 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -520.850654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.850654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.850654 (E_RNA) where: Base-Base interactions energy: -350.313 where: short stacking energy: -151.213 Base-Backbone interact. energy: -0.837 local terms energy: -169.700729 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -40.509 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -44.502 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: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -461.176832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.176832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.176832 (E_RNA) where: Base-Base interactions energy: -306.489 where: short stacking energy: -130.515 Base-Backbone interact. energy: -0.892 local terms energy: -153.795312 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -34.171 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -37.480 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: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -399.935189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.935189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.935189 (E_RNA) where: Base-Base interactions energy: -265.134 where: short stacking energy: -121.446 Base-Backbone interact. energy: -0.045 local terms energy: -134.755983 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -30.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -394.583484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.583484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.583484 (E_RNA) where: Base-Base interactions energy: -261.440 where: short stacking energy: -112.142 Base-Backbone interact. energy: -0.065 local terms energy: -133.078739 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -25.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -180.165819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.165819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.165819 (E_RNA) where: Base-Base interactions energy: -71.906 where: short stacking energy: -61.297 Base-Backbone interact. energy: 3.003 local terms energy: -111.262677 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -14.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -168.270695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.270695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.270695 (E_RNA) where: Base-Base interactions energy: -53.101 where: short stacking energy: -48.712 Base-Backbone interact. energy: 2.393 local terms energy: -117.562432 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -10.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -155.731709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.731709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.731709 (E_RNA) where: Base-Base interactions energy: -64.513 where: short stacking energy: -61.323 Base-Backbone interact. energy: 1.474 local terms energy: -92.692753 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -2.571 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: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -572.252077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.252077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.252077 (E_RNA) where: Base-Base interactions energy: -382.870 where: short stacking energy: -167.950 Base-Backbone interact. energy: -0.709 local terms energy: -188.672764 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -52.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -559.860332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.860332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.860332 (E_RNA) where: Base-Base interactions energy: -391.647 where: short stacking energy: -149.805 Base-Backbone interact. energy: 0.145 local terms energy: -168.405269 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -531.785377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.785377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.785377 (E_RNA) where: Base-Base interactions energy: -377.165 where: short stacking energy: -148.626 Base-Backbone interact. energy: -1.411 local terms energy: -153.208872 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -21.901 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: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -494.523982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.523982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.523982 (E_RNA) where: Base-Base interactions energy: -338.990 where: short stacking energy: -141.081 Base-Backbone interact. energy: -0.214 local terms energy: -155.319889 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -44.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -464.247634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.247634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.247634 (E_RNA) where: Base-Base interactions energy: -304.731 where: short stacking energy: -138.668 Base-Backbone interact. energy: 1.685 local terms energy: -161.201908 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -39.889 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: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -413.507936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.507936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.507936 (E_RNA) where: Base-Base interactions energy: -266.329 where: short stacking energy: -106.114 Base-Backbone interact. energy: -0.355 local terms energy: -147.066899 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -23.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -342.651576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.651576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.651576 (E_RNA) where: Base-Base interactions energy: -212.478 where: short stacking energy: -100.177 Base-Backbone interact. energy: -1.121 local terms energy: -129.052662 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -19.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -181.982793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.982793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.982793 (E_RNA) where: Base-Base interactions energy: -75.941 where: short stacking energy: -61.789 Base-Backbone interact. energy: 0.075 local terms energy: -106.116129 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -24.453 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: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -186.848104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.848104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.848104 (E_RNA) where: Base-Base interactions energy: -80.973 where: short stacking energy: -63.956 Base-Backbone interact. energy: -0.358 local terms energy: -105.516811 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -10.458 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: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -157.951603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.951603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.951603 (E_RNA) where: Base-Base interactions energy: -61.539 where: short stacking energy: -34.722 Base-Backbone interact. energy: 1.776 local terms energy: -99.669006 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: 3.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -565.446527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.446527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.446527 (E_RNA) where: Base-Base interactions energy: -377.696 where: short stacking energy: -167.047 Base-Backbone interact. energy: -0.294 local terms energy: -187.456524 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -53.581 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: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -543.829107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.829107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.829107 (E_RNA) where: Base-Base interactions energy: -380.051 where: short stacking energy: -151.034 Base-Backbone interact. energy: 0.217 local terms energy: -163.995718 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -22.938 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: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -547.121364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.121364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.121364 (E_RNA) where: Base-Base interactions energy: -368.592 where: short stacking energy: -149.155 Base-Backbone interact. energy: 0.418 local terms energy: -178.948054 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -45.792 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: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -472.149768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.149768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.149768 (E_RNA) where: Base-Base interactions energy: -306.507 where: short stacking energy: -137.752 Base-Backbone interact. energy: -1.780 local terms energy: -164.923116 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -428.641136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.641136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.641136 (E_RNA) where: Base-Base interactions energy: -279.077 where: short stacking energy: -118.719 Base-Backbone interact. energy: -1.352 local terms energy: -148.212738 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -28.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -439.445257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.445257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.445257 (E_RNA) where: Base-Base interactions energy: -287.712 where: short stacking energy: -126.026 Base-Backbone interact. energy: -0.809 local terms energy: -150.924381 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -24.219 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: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -351.464883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.464883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.464883 (E_RNA) where: Base-Base interactions energy: -236.145 where: short stacking energy: -98.382 Base-Backbone interact. energy: -0.360 local terms energy: -114.959780 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -19.019 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: 292 Temperature: 1.250000 Total energy: -170.566285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.566285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.566285 (E_RNA) where: Base-Base interactions energy: -81.747 where: short stacking energy: -54.996 Base-Backbone interact. energy: -0.158 local terms energy: -88.661540 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -4.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -172.671372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.671372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.671372 (E_RNA) where: Base-Base interactions energy: -66.174 where: short stacking energy: -44.425 Base-Backbone interact. energy: -0.468 local terms energy: -106.029376 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -6.054 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: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -150.636774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.636774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.636774 (E_RNA) where: Base-Base interactions energy: -57.665 where: short stacking energy: -46.865 Base-Backbone interact. energy: -2.011 local terms energy: -90.960772 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -22.241 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: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -590.563006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.563006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.563006 (E_RNA) where: Base-Base interactions energy: -399.561 where: short stacking energy: -174.904 Base-Backbone interact. energy: -0.674 local terms energy: -190.328360 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -53.781 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: 293 Temperature: 0.950000 Total energy: -542.359797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.359797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.359797 (E_RNA) where: Base-Base interactions energy: -360.418 where: short stacking energy: -142.197 Base-Backbone interact. energy: -0.525 local terms energy: -181.417300 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -37.791 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -44.039 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: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -553.785317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.785317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.785317 (E_RNA) where: Base-Base interactions energy: -394.616 where: short stacking energy: -159.936 Base-Backbone interact. energy: -0.562 local terms energy: -158.607146 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -494.154308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.154308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.154308 (E_RNA) where: Base-Base interactions energy: -330.852 where: short stacking energy: -139.196 Base-Backbone interact. energy: 0.894 local terms energy: -164.197195 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -22.376 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: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -415.060837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.060837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.060837 (E_RNA) where: Base-Base interactions energy: -272.228 where: short stacking energy: -117.021 Base-Backbone interact. energy: -0.106 local terms energy: -142.726351 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -21.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -455.211458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.211458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.211458 (E_RNA) where: Base-Base interactions energy: -308.103 where: short stacking energy: -144.771 Base-Backbone interact. energy: 1.191 local terms energy: -148.300012 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -355.005270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.005270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.005270 (E_RNA) where: Base-Base interactions energy: -234.464 where: short stacking energy: -85.278 Base-Backbone interact. energy: -0.453 local terms energy: -120.646372 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -11.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -178.654025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.654025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.654025 (E_RNA) where: Base-Base interactions energy: -66.073 where: short stacking energy: -66.073 Base-Backbone interact. energy: -0.156 local terms energy: -112.476906 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -10.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -149.773194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.773194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.773194 (E_RNA) where: Base-Base interactions energy: -57.722 where: short stacking energy: -41.747 Base-Backbone interact. energy: -0.508 local terms energy: -91.543274 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -0.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -156.224725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.224725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.224725 (E_RNA) where: Base-Base interactions energy: -52.866 where: short stacking energy: -50.659 Base-Backbone interact. energy: -1.026 local terms energy: -105.437907 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -2.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -566.151038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.151038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.151038 (E_RNA) where: Base-Base interactions energy: -392.819 where: short stacking energy: -169.921 Base-Backbone interact. energy: 0.209 local terms energy: -173.947413 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -550.855116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.855116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.855116 (E_RNA) where: Base-Base interactions energy: -371.543 where: short stacking energy: -153.604 Base-Backbone interact. energy: -0.658 local terms energy: -178.654307 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -538.857495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.857495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.857495 (E_RNA) where: Base-Base interactions energy: -370.368 where: short stacking energy: -155.232 Base-Backbone interact. energy: -1.017 local terms energy: -167.472168 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -535.824975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.824975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.824975 (E_RNA) where: Base-Base interactions energy: -376.662 where: short stacking energy: -148.025 Base-Backbone interact. energy: 0.800 local terms energy: -159.962282 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -42.130 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: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -421.546750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.546750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.546750 (E_RNA) where: Base-Base interactions energy: -266.703 where: short stacking energy: -115.005 Base-Backbone interact. energy: -1.165 local terms energy: -153.678640 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -29.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -387.856148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.856148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.856148 (E_RNA) where: Base-Base interactions energy: -249.564 where: short stacking energy: -99.187 Base-Backbone interact. energy: 0.040 local terms energy: -138.332842 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -23.238 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: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -392.790280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.790280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.790280 (E_RNA) where: Base-Base interactions energy: -237.651 where: short stacking energy: -95.372 Base-Backbone interact. energy: -0.917 local terms energy: -155.234621 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -34.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -189.061141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.061141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.061141 (E_RNA) where: Base-Base interactions energy: -76.830 where: short stacking energy: -66.448 Base-Backbone interact. energy: -0.470 local terms energy: -111.761092 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -8.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -157.354748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.354748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.354748 (E_RNA) where: Base-Base interactions energy: -63.856 where: short stacking energy: -63.615 Base-Backbone interact. energy: -0.652 local terms energy: -92.847062 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -2.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -162.498915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.498915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.498915 (E_RNA) where: Base-Base interactions energy: -64.293 where: short stacking energy: -53.225 Base-Backbone interact. energy: 1.823 local terms energy: -101.692404 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -6.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -569.335728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.335728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.335728 (E_RNA) where: Base-Base interactions energy: -390.942 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.207 local terms energy: -178.720196 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -560.497372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.497372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.497372 (E_RNA) where: Base-Base interactions energy: -375.867 where: short stacking energy: -167.943 Base-Backbone interact. energy: 0.100 local terms energy: -185.694058 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -54.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -504.729243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.729243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.729243 (E_RNA) where: Base-Base interactions energy: -336.989 where: short stacking energy: -144.279 Base-Backbone interact. energy: -1.033 local terms energy: -166.707767 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -47.634 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: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -538.125610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.125610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.125610 (E_RNA) where: Base-Base interactions energy: -381.699 where: short stacking energy: -151.928 Base-Backbone interact. energy: 0.814 local terms energy: -157.241023 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -42.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -448.518774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.518774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.518774 (E_RNA) where: Base-Base interactions energy: -297.797 where: short stacking energy: -132.162 Base-Backbone interact. energy: -0.100 local terms energy: -150.622388 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -412.398953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.398953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.398953 (E_RNA) where: Base-Base interactions energy: -257.949 where: short stacking energy: -121.415 Base-Backbone interact. energy: -0.818 local terms energy: -153.632548 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -23.368 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: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -389.370107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.370107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.370107 (E_RNA) where: Base-Base interactions energy: -245.287 where: short stacking energy: -99.521 Base-Backbone interact. energy: -0.264 local terms energy: -143.819114 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -23.038 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: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -166.529835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.529835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.529835 (E_RNA) where: Base-Base interactions energy: -57.454 where: short stacking energy: -55.258 Base-Backbone interact. energy: -0.374 local terms energy: -108.701590 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -7.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -161.998862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.998862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.998862 (E_RNA) where: Base-Base interactions energy: -65.918 where: short stacking energy: -63.708 Base-Backbone interact. energy: 0.678 local terms energy: -99.524260 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: 1.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.765 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -162.477767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.477767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.477767 (E_RNA) where: Base-Base interactions energy: -71.013 where: short stacking energy: -33.485 Base-Backbone interact. energy: -1.885 local terms energy: -91.221985 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: 3.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -557.749048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.749048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.749048 (E_RNA) where: Base-Base interactions energy: -367.082 where: short stacking energy: -152.919 Base-Backbone interact. energy: 2.846 local terms energy: -193.512860 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -53.435 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: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -551.503049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.503049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.503049 (E_RNA) where: Base-Base interactions energy: -383.519 where: short stacking energy: -149.105 Base-Backbone interact. energy: -0.487 local terms energy: -167.496974 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -36.658 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -41.621 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: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -528.153198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.153198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.153198 (E_RNA) where: Base-Base interactions energy: -369.447 where: short stacking energy: -147.499 Base-Backbone interact. energy: -0.206 local terms energy: -158.499374 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -492.121553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.121553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.121553 (E_RNA) where: Base-Base interactions energy: -316.970 where: short stacking energy: -145.847 Base-Backbone interact. energy: -0.017 local terms energy: -175.134600 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -451.236444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.236444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.236444 (E_RNA) where: Base-Base interactions energy: -302.318 where: short stacking energy: -125.524 Base-Backbone interact. energy: -0.416 local terms energy: -148.502622 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -34.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -391.728316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.728316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.728316 (E_RNA) where: Base-Base interactions energy: -257.935 where: short stacking energy: -108.456 Base-Backbone interact. energy: 1.446 local terms energy: -135.599847 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -397.601577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.601577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.601577 (E_RNA) where: Base-Base interactions energy: -258.235 where: short stacking energy: -114.381 Base-Backbone interact. energy: -0.457 local terms energy: -139.868277 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -189.773430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.773430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.773430 (E_RNA) where: Base-Base interactions energy: -87.749 where: short stacking energy: -44.352 Base-Backbone interact. energy: -0.432 local terms energy: -101.592529 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: 5.146 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: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -156.689059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.689059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.689059 (E_RNA) where: Base-Base interactions energy: -58.301 where: short stacking energy: -43.289 Base-Backbone interact. energy: -2.263 local terms energy: -96.125045 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: 2.243 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: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -145.939403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.939403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.939403 (E_RNA) where: Base-Base interactions energy: -31.571 where: short stacking energy: -31.571 Base-Backbone interact. energy: -0.145 local terms energy: -114.223742 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -1.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -569.259729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.259729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.259729 (E_RNA) where: Base-Base interactions energy: -383.216 where: short stacking energy: -172.150 Base-Backbone interact. energy: -0.024 local terms energy: -186.703552 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -53.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -539.457160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.457160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.457160 (E_RNA) where: Base-Base interactions energy: -374.157 where: short stacking energy: -148.183 Base-Backbone interact. energy: -0.100 local terms energy: -165.199738 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -33.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -534.030444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.030444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.030444 (E_RNA) where: Base-Base interactions energy: -358.540 where: short stacking energy: -138.412 Base-Backbone interact. energy: -0.681 local terms energy: -176.274176 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -500.281089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.281089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.281089 (E_RNA) where: Base-Base interactions energy: -345.030 where: short stacking energy: -137.647 Base-Backbone interact. energy: -0.238 local terms energy: -155.310073 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -441.994289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.994289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.994289 (E_RNA) where: Base-Base interactions energy: -300.674 where: short stacking energy: -127.249 Base-Backbone interact. energy: -0.162 local terms energy: -141.158277 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -35.224 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -410.699859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.699859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.699859 (E_RNA) where: Base-Base interactions energy: -272.586 where: short stacking energy: -126.576 Base-Backbone interact. energy: -0.031 local terms energy: -138.083421 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -392.835047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.835047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.835047 (E_RNA) where: Base-Base interactions energy: -259.807 where: short stacking energy: -120.660 Base-Backbone interact. energy: -0.211 local terms energy: -132.816721 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -33.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -213.359506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.359506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.359506 (E_RNA) where: Base-Base interactions energy: -110.764 where: short stacking energy: -47.081 Base-Backbone interact. energy: -0.361 local terms energy: -102.276151 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -2.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -165.032092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.032092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.032092 (E_RNA) where: Base-Base interactions energy: -81.194 where: short stacking energy: -62.947 Base-Backbone interact. energy: -0.156 local terms energy: -83.682170 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -7.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -153.857451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.857451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.857451 (E_RNA) where: Base-Base interactions energy: -65.155 where: short stacking energy: -60.365 Base-Backbone interact. energy: -0.713 local terms energy: -87.988513 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -16.352 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: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -581.636255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.636255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.636255 (E_RNA) where: Base-Base interactions energy: -397.929 where: short stacking energy: -177.550 Base-Backbone interact. energy: 0.046 local terms energy: -184.557371 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -57.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -544.151784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.151784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.151784 (E_RNA) where: Base-Base interactions energy: -377.263 where: short stacking energy: -150.258 Base-Backbone interact. energy: -0.180 local terms energy: -166.708481 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -533.973114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.973114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.973114 (E_RNA) where: Base-Base interactions energy: -373.955 where: short stacking energy: -152.534 Base-Backbone interact. energy: -0.110 local terms energy: -159.907748 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -475.252476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.252476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.252476 (E_RNA) where: Base-Base interactions energy: -317.757 where: short stacking energy: -137.941 Base-Backbone interact. energy: 0.671 local terms energy: -158.525955 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -435.081693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.081693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.081693 (E_RNA) where: Base-Base interactions energy: -277.978 where: short stacking energy: -127.176 Base-Backbone interact. energy: -0.276 local terms energy: -156.827447 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -430.386887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.386887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.386887 (E_RNA) where: Base-Base interactions energy: -285.240 where: short stacking energy: -122.860 Base-Backbone interact. energy: -0.508 local terms energy: -144.638627 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -34.962 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: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -387.436127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.436127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.436127 (E_RNA) where: Base-Base interactions energy: -246.321 where: short stacking energy: -114.858 Base-Backbone interact. energy: -1.126 local terms energy: -139.988642 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -32.951 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: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -301.681391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.681391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.681391 (E_RNA) where: Base-Base interactions energy: -177.360 where: short stacking energy: -87.630 Base-Backbone interact. energy: -0.564 local terms energy: -123.946047 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -18.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -152.329902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.329902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.329902 (E_RNA) where: Base-Base interactions energy: -51.437 where: short stacking energy: -46.189 Base-Backbone interact. energy: 0.978 local terms energy: -101.870493 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -1.104 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: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -146.352989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.352989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.352989 (E_RNA) where: Base-Base interactions energy: -53.145 where: short stacking energy: -46.789 Base-Backbone interact. energy: -1.175 local terms energy: -92.033377 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -1.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -579.924153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.924153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.924153 (E_RNA) where: Base-Base interactions energy: -393.403 where: short stacking energy: -171.882 Base-Backbone interact. energy: -0.010 local terms energy: -186.510435 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -56.197 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: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -542.931050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.931050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.931050 (E_RNA) where: Base-Base interactions energy: -382.593 where: short stacking energy: -146.214 Base-Backbone interact. energy: -1.161 local terms energy: -159.177197 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -523.973161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.973161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.973161 (E_RNA) where: Base-Base interactions energy: -358.603 where: short stacking energy: -153.110 Base-Backbone interact. energy: -0.139 local terms energy: -165.231568 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -43.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -479.895179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.895179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.895179 (E_RNA) where: Base-Base interactions energy: -313.857 where: short stacking energy: -137.682 Base-Backbone interact. energy: -0.332 local terms energy: -165.706802 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -437.533979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.533979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.533979 (E_RNA) where: Base-Base interactions energy: -275.306 where: short stacking energy: -124.273 Base-Backbone interact. energy: 4.138 local terms energy: -166.366126 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -407.389168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.389168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.389168 (E_RNA) where: Base-Base interactions energy: -268.250 where: short stacking energy: -114.103 Base-Backbone interact. energy: -0.735 local terms energy: -138.404803 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -31.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -385.525174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.525174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.525174 (E_RNA) where: Base-Base interactions energy: -253.906 where: short stacking energy: -115.945 Base-Backbone interact. energy: -0.477 local terms energy: -131.844240 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -28.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -317.554173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.554173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.554173 (E_RNA) where: Base-Base interactions energy: -198.541 where: short stacking energy: -96.428 Base-Backbone interact. energy: -1.398 local terms energy: -117.615616 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -12.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -173.079026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.079026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.079026 (E_RNA) where: Base-Base interactions energy: -74.341 where: short stacking energy: -58.041 Base-Backbone interact. energy: -0.357 local terms energy: -98.380807 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: 0.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -150.657349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.657349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.657349 (E_RNA) where: Base-Base interactions energy: -59.058 where: short stacking energy: -53.847 Base-Backbone interact. energy: -0.814 local terms energy: -90.785645 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -12.711 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: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -550.848513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.848513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.848513 (E_RNA) where: Base-Base interactions energy: -381.858 where: short stacking energy: -156.870 Base-Backbone interact. energy: -1.050 local terms energy: -167.940389 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -47.889 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: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -584.574285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.574285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.574285 (E_RNA) where: Base-Base interactions energy: -397.959 where: short stacking energy: -175.667 Base-Backbone interact. energy: -0.357 local terms energy: -186.287017 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -56.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -503.481850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.481850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.481850 (E_RNA) where: Base-Base interactions energy: -336.928 where: short stacking energy: -150.747 Base-Backbone interact. energy: 2.100 local terms energy: -169.104020 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -524.220533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.220533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.220533 (E_RNA) where: Base-Base interactions energy: -357.191 where: short stacking energy: -147.545 Base-Backbone interact. energy: -0.461 local terms energy: -166.568803 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -22.885 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: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -415.243458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.243458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.243458 (E_RNA) where: Base-Base interactions energy: -274.262 where: short stacking energy: -120.984 Base-Backbone interact. energy: -0.331 local terms energy: -140.650455 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -21.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -435.115112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.115112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.115112 (E_RNA) where: Base-Base interactions energy: -298.355 where: short stacking energy: -127.914 Base-Backbone interact. energy: -0.058 local terms energy: -136.702219 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -32.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -384.045020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.045020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.045020 (E_RNA) where: Base-Base interactions energy: -255.442 where: short stacking energy: -108.354 Base-Backbone interact. energy: 2.630 local terms energy: -131.233594 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -21.435 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: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -291.835785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.835785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.835785 (E_RNA) where: Base-Base interactions energy: -176.748 where: short stacking energy: -77.968 Base-Backbone interact. energy: 0.070 local terms energy: -115.158041 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -12.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -157.836636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.836636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.836636 (E_RNA) where: Base-Base interactions energy: -65.306 where: short stacking energy: -44.462 Base-Backbone interact. energy: 3.345 local terms energy: -95.875378 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -1.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -142.207197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.207197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.207197 (E_RNA) where: Base-Base interactions energy: -46.521 where: short stacking energy: -38.267 Base-Backbone interact. energy: -0.318 local terms energy: -95.620107 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -1.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -556.031435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.031435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.031435 (E_RNA) where: Base-Base interactions energy: -390.881 where: short stacking energy: -150.518 Base-Backbone interact. energy: -0.100 local terms energy: -165.050474 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -41.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -550.339143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.339143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.339143 (E_RNA) where: Base-Base interactions energy: -368.900 where: short stacking energy: -162.891 Base-Backbone interact. energy: -0.365 local terms energy: -181.074396 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -53.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -514.940856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.940856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.940856 (E_RNA) where: Base-Base interactions energy: -341.115 where: short stacking energy: -158.626 Base-Backbone interact. energy: -0.376 local terms energy: -173.449650 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -434.278514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.278514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.278514 (E_RNA) where: Base-Base interactions energy: -272.712 where: short stacking energy: -128.876 Base-Backbone interact. energy: -0.207 local terms energy: -161.359944 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -497.434754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.434754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.434754 (E_RNA) where: Base-Base interactions energy: -338.930 where: short stacking energy: -141.201 Base-Backbone interact. energy: -0.376 local terms energy: -158.128530 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -40.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -428.976881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.976881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.976881 (E_RNA) where: Base-Base interactions energy: -280.869 where: short stacking energy: -113.995 Base-Backbone interact. energy: 1.455 local terms energy: -149.563180 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -30.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -382.774312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.774312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.774312 (E_RNA) where: Base-Base interactions energy: -258.856 where: short stacking energy: -105.451 Base-Backbone interact. energy: 0.869 local terms energy: -124.787145 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -20.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -300.728713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.728713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.728713 (E_RNA) where: Base-Base interactions energy: -173.108 where: short stacking energy: -86.278 Base-Backbone interact. energy: -0.325 local terms energy: -127.295543 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -16.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -155.502806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.502806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.502806 (E_RNA) where: Base-Base interactions energy: -81.582 where: short stacking energy: -67.592 Base-Backbone interact. energy: 2.588 local terms energy: -77.302795 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -5.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -150.766092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.766092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.766092 (E_RNA) where: Base-Base interactions energy: -53.719 where: short stacking energy: -49.544 Base-Backbone interact. energy: -1.043 local terms energy: -97.469295 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -14.344 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: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -558.659522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.659522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.659522 (E_RNA) where: Base-Base interactions energy: -395.909 where: short stacking energy: -160.539 Base-Backbone interact. energy: -0.624 local terms energy: -162.126781 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -39.701 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: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -543.421532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.421532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.421532 (E_RNA) where: Base-Base interactions energy: -378.155 where: short stacking energy: -164.069 Base-Backbone interact. energy: -0.217 local terms energy: -165.049306 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -48.962 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: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -491.107645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.107645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.107645 (E_RNA) where: Base-Base interactions energy: -324.911 where: short stacking energy: -135.889 Base-Backbone interact. energy: -0.103 local terms energy: -166.094042 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -441.048025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.048025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.048025 (E_RNA) where: Base-Base interactions energy: -289.592 where: short stacking energy: -113.188 Base-Backbone interact. energy: -1.628 local terms energy: -150.495745 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -507.645323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.645323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.645323 (E_RNA) where: Base-Base interactions energy: -361.330 where: short stacking energy: -145.939 Base-Backbone interact. energy: -0.340 local terms energy: -145.976145 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -416.071521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.071521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.071521 (E_RNA) where: Base-Base interactions energy: -277.741 where: short stacking energy: -114.879 Base-Backbone interact. energy: -0.397 local terms energy: -137.934082 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -32.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -355.274116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.274116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.274116 (E_RNA) where: Base-Base interactions energy: -207.306 where: short stacking energy: -99.809 Base-Backbone interact. energy: -0.684 local terms energy: -147.816723 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -21.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -299.348929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.348929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.348929 (E_RNA) where: Base-Base interactions energy: -191.130 where: short stacking energy: -89.011 Base-Backbone interact. energy: -0.583 local terms energy: -107.635037 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -16.837 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: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -148.340039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.340039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.340039 (E_RNA) where: Base-Base interactions energy: -64.069 where: short stacking energy: -32.889 Base-Backbone interact. energy: -0.111 local terms energy: -84.377226 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: 13.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -156.447717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.447717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.447717 (E_RNA) where: Base-Base interactions energy: -56.038 where: short stacking energy: -48.995 Base-Backbone interact. energy: -0.682 local terms energy: -99.728547 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -35.138 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: 6.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -549.423901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.423901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.423901 (E_RNA) where: Base-Base interactions energy: -390.883 where: short stacking energy: -149.250 Base-Backbone interact. energy: -0.467 local terms energy: -158.912579 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -553.151500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.151500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.151500 (E_RNA) where: Base-Base interactions energy: -376.410 where: short stacking energy: -159.649 Base-Backbone interact. energy: -0.523 local terms energy: -176.427074 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -53.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -511.421532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.421532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.421532 (E_RNA) where: Base-Base interactions energy: -349.199 where: short stacking energy: -150.883 Base-Backbone interact. energy: -0.477 local terms energy: -161.745312 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -38.473 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: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -529.980350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.980350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.980350 (E_RNA) where: Base-Base interactions energy: -357.233 where: short stacking energy: -150.573 Base-Backbone interact. energy: 0.167 local terms energy: -172.913813 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -50.020 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: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -438.723458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.723458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.723458 (E_RNA) where: Base-Base interactions energy: -306.054 where: short stacking energy: -132.942 Base-Backbone interact. energy: -1.408 local terms energy: -131.892283 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -425.512416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.512416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.512416 (E_RNA) where: Base-Base interactions energy: -283.027 where: short stacking energy: -123.322 Base-Backbone interact. energy: -0.232 local terms energy: -142.253560 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -35.437 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: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -375.067740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.067740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.067740 (E_RNA) where: Base-Base interactions energy: -251.892 where: short stacking energy: -94.154 Base-Backbone interact. energy: -0.369 local terms energy: -122.806201 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -16.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -347.549625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.549625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.549625 (E_RNA) where: Base-Base interactions energy: -212.110 where: short stacking energy: -114.859 Base-Backbone interact. energy: 0.097 local terms energy: -135.537013 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -21.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -166.366358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.366358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.366358 (E_RNA) where: Base-Base interactions energy: -71.148 where: short stacking energy: -54.191 Base-Backbone interact. energy: 0.463 local terms energy: -95.681049 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -2.797 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: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -164.388472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.388472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.388472 (E_RNA) where: Base-Base interactions energy: -66.532 where: short stacking energy: -54.469 Base-Backbone interact. energy: -0.672 local terms energy: -97.314412 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -5.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -569.285532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.285532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.285532 (E_RNA) where: Base-Base interactions energy: -383.170 where: short stacking energy: -165.389 Base-Backbone interact. energy: -0.825 local terms energy: -185.289631 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -56.140 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: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -548.581095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.581095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.581095 (E_RNA) where: Base-Base interactions energy: -373.749 where: short stacking energy: -151.660 Base-Backbone interact. energy: -0.496 local terms energy: -174.336366 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -539.259037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.259037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.259037 (E_RNA) where: Base-Base interactions energy: -363.328 where: short stacking energy: -156.809 Base-Backbone interact. energy: -0.690 local terms energy: -175.240440 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -42.615 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: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -507.045055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.045055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.045055 (E_RNA) where: Base-Base interactions energy: -332.208 where: short stacking energy: -152.649 Base-Backbone interact. energy: 3.493 local terms energy: -178.330107 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -457.579279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.579279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.579279 (E_RNA) where: Base-Base interactions energy: -300.726 where: short stacking energy: -127.935 Base-Backbone interact. energy: 1.603 local terms energy: -158.456575 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -31.546 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: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -441.036450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.036450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.036450 (E_RNA) where: Base-Base interactions energy: -297.856 where: short stacking energy: -117.618 Base-Backbone interact. energy: 1.101 local terms energy: -144.281929 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -30.085 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: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -379.312825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.312825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.312825 (E_RNA) where: Base-Base interactions energy: -247.575 where: short stacking energy: -102.483 Base-Backbone interact. energy: -0.486 local terms energy: -131.252398 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -26.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -313.557741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.557741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.557741 (E_RNA) where: Base-Base interactions energy: -182.814 where: short stacking energy: -82.512 Base-Backbone interact. energy: -0.378 local terms energy: -130.366212 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -16.344 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: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -177.529124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.529124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.529124 (E_RNA) where: Base-Base interactions energy: -80.107 where: short stacking energy: -48.845 Base-Backbone interact. energy: -0.514 local terms energy: -96.907722 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -14.073 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: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -160.839398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.839398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.839398 (E_RNA) where: Base-Base interactions energy: -65.653 where: short stacking energy: -41.937 Base-Backbone interact. energy: 0.116 local terms energy: -95.302233 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: 2.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -572.167917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.167917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.167917 (E_RNA) where: Base-Base interactions energy: -383.024 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.475 local terms energy: -188.668358 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -37.392 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -52.924 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: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -538.216017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.216017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.216017 (E_RNA) where: Base-Base interactions energy: -362.793 where: short stacking energy: -141.460 Base-Backbone interact. energy: -0.212 local terms energy: -175.211226 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -42.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -531.829858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.829858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.829858 (E_RNA) where: Base-Base interactions energy: -358.329 where: short stacking energy: -150.650 Base-Backbone interact. energy: -0.165 local terms energy: -173.335578 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -38.230 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -438.743104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.743104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.743104 (E_RNA) where: Base-Base interactions energy: -287.067 where: short stacking energy: -129.701 Base-Backbone interact. energy: -0.079 local terms energy: -151.596482 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -29.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -481.341683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.341683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.341683 (E_RNA) where: Base-Base interactions energy: -316.580 where: short stacking energy: -129.508 Base-Backbone interact. energy: -0.097 local terms energy: -164.665254 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -42.736 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: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -399.291002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.291002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.291002 (E_RNA) where: Base-Base interactions energy: -251.959 where: short stacking energy: -101.176 Base-Backbone interact. energy: -0.553 local terms energy: -146.779682 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -29.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -383.988824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.988824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.988824 (E_RNA) where: Base-Base interactions energy: -253.779 where: short stacking energy: -117.540 Base-Backbone interact. energy: 1.571 local terms energy: -131.780005 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -28.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -309.776570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.776570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.776570 (E_RNA) where: Base-Base interactions energy: -186.783 where: short stacking energy: -85.202 Base-Backbone interact. energy: -1.047 local terms energy: -121.946740 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -12.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -163.146787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.146787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.146787 (E_RNA) where: Base-Base interactions energy: -60.375 where: short stacking energy: -38.395 Base-Backbone interact. energy: -0.412 local terms energy: -102.359765 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: 4.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -158.068649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.068649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.068649 (E_RNA) where: Base-Base interactions energy: -60.912 where: short stacking energy: -41.287 Base-Backbone interact. energy: 4.737 local terms energy: -101.893080 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: 3.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -562.325939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.325939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.325939 (E_RNA) where: Base-Base interactions energy: -382.786 where: short stacking energy: -173.676 Base-Backbone interact. energy: -0.053 local terms energy: -180.107206 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -53.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -541.196166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.196166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.196166 (E_RNA) where: Base-Base interactions energy: -374.981 where: short stacking energy: -151.282 Base-Backbone interact. energy: -1.416 local terms energy: -164.798545 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -43.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -523.711040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.711040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.711040 (E_RNA) where: Base-Base interactions energy: -355.678 where: short stacking energy: -145.280 Base-Backbone interact. energy: -0.300 local terms energy: -167.850703 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -439.654698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.654698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.654698 (E_RNA) where: Base-Base interactions energy: -298.511 where: short stacking energy: -131.338 Base-Backbone interact. energy: -0.218 local terms energy: -140.925456 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -492.105236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.105236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.105236 (E_RNA) where: Base-Base interactions energy: -325.994 where: short stacking energy: -154.303 Base-Backbone interact. energy: -0.163 local terms energy: -165.948079 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -46.653 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: 306 Temperature: 1.150000 Total energy: -426.968134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.968134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.968134 (E_RNA) where: Base-Base interactions energy: -281.678 where: short stacking energy: -105.815 Base-Backbone interact. energy: -0.367 local terms energy: -144.936605 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -25.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -382.264693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.264693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.264693 (E_RNA) where: Base-Base interactions energy: -250.954 where: short stacking energy: -107.402 Base-Backbone interact. energy: 0.220 local terms energy: -131.530930 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -27.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -311.465887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.465887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.465887 (E_RNA) where: Base-Base interactions energy: -195.117 where: short stacking energy: -87.277 Base-Backbone interact. energy: -0.823 local terms energy: -115.525970 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -12.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -159.724761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.724761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.724761 (E_RNA) where: Base-Base interactions energy: -66.228 where: short stacking energy: -55.660 Base-Backbone interact. energy: 3.261 local terms energy: -96.757191 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: 1.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -139.663329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.663329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.663329 (E_RNA) where: Base-Base interactions energy: -62.357 where: short stacking energy: -44.365 Base-Backbone interact. energy: -0.629 local terms energy: -76.677970 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -0.589 tors. eta vs tors. theta energy: 3.593 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: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -552.732058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.732058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.732058 (E_RNA) where: Base-Base interactions energy: -369.520 where: short stacking energy: -152.943 Base-Backbone interact. energy: -0.021 local terms energy: -184.299341 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -556.130620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.130620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.130620 (E_RNA) where: Base-Base interactions energy: -381.272 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.399 local terms energy: -174.730867 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -535.457272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.457272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.457272 (E_RNA) where: Base-Base interactions energy: -360.947 where: short stacking energy: -140.859 Base-Backbone interact. energy: -1.167 local terms energy: -173.343619 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -500.299977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.299977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.299977 (E_RNA) where: Base-Base interactions energy: -327.728 where: short stacking energy: -128.248 Base-Backbone interact. energy: -0.377 local terms energy: -172.194563 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -38.411 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -429.022947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.022947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.022947 (E_RNA) where: Base-Base interactions energy: -284.408 where: short stacking energy: -108.796 Base-Backbone interact. energy: -1.173 local terms energy: -143.442370 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -28.000 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: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -441.722053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.722053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.722053 (E_RNA) where: Base-Base interactions energy: -282.898 where: short stacking energy: -108.616 Base-Backbone interact. energy: -1.015 local terms energy: -157.808703 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -22.459 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: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -384.819884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.819884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.819884 (E_RNA) where: Base-Base interactions energy: -248.887 where: short stacking energy: -103.634 Base-Backbone interact. energy: -0.740 local terms energy: -135.192739 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -23.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -304.935817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.935817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.935817 (E_RNA) where: Base-Base interactions energy: -173.311 where: short stacking energy: -79.791 Base-Backbone interact. energy: -0.484 local terms energy: -132.628542 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -19.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -161.265945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.265945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.265945 (E_RNA) where: Base-Base interactions energy: -42.047 where: short stacking energy: -33.083 Base-Backbone interact. energy: -0.596 local terms energy: -118.623554 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -0.468 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: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -133.028501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.028501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.028501 (E_RNA) where: Base-Base interactions energy: -46.723 where: short stacking energy: -26.471 Base-Backbone interact. energy: -0.677 local terms energy: -85.993558 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: 8.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -555.287904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.287904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.287904 (E_RNA) where: Base-Base interactions energy: -385.442 where: short stacking energy: -157.198 Base-Backbone interact. energy: 0.103 local terms energy: -169.948392 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -41.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -556.673989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.673989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.673989 (E_RNA) where: Base-Base interactions energy: -379.834 where: short stacking energy: -168.293 Base-Backbone interact. energy: -0.094 local terms energy: -176.763632 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -529.524991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.524991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.524991 (E_RNA) where: Base-Base interactions energy: -372.176 where: short stacking energy: -149.344 Base-Backbone interact. energy: 0.046 local terms energy: -157.395593 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -493.274132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.274132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.274132 (E_RNA) where: Base-Base interactions energy: -330.799 where: short stacking energy: -144.922 Base-Backbone interact. energy: -0.123 local terms energy: -162.351915 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -24.319 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: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -438.796381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.796381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.796381 (E_RNA) where: Base-Base interactions energy: -284.871 where: short stacking energy: -110.756 Base-Backbone interact. energy: -0.297 local terms energy: -153.628381 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -23.257 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: 308 Temperature: 1.150000 Total energy: -429.041554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.041554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.041554 (E_RNA) where: Base-Base interactions energy: -289.891 where: short stacking energy: -141.175 Base-Backbone interact. energy: -0.129 local terms energy: -139.021580 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -406.007657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.007657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.007657 (E_RNA) where: Base-Base interactions energy: -257.950 where: short stacking energy: -110.329 Base-Backbone interact. energy: -0.327 local terms energy: -147.731134 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -28.669 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: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -301.178245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.178245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.178245 (E_RNA) where: Base-Base interactions energy: -184.294 where: short stacking energy: -95.360 Base-Backbone interact. energy: 1.848 local terms energy: -118.732457 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -19.325 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: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -145.076524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.076524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.076524 (E_RNA) where: Base-Base interactions energy: -60.763 where: short stacking energy: -34.194 Base-Backbone interact. energy: 0.603 local terms energy: -84.915791 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: 1.397 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: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -165.042962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.042962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.042962 (E_RNA) where: Base-Base interactions energy: -69.582 where: short stacking energy: -42.718 Base-Backbone interact. energy: -0.323 local terms energy: -95.138026 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: 10.181 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: 309 Temperature: 0.900000 Total energy: -553.845823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.845823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.845823 (E_RNA) where: Base-Base interactions energy: -375.796 where: short stacking energy: -152.998 Base-Backbone interact. energy: -0.318 local terms energy: -177.941747 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -53.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -537.647255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.647255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.647255 (E_RNA) where: Base-Base interactions energy: -376.481 where: short stacking energy: -151.907 Base-Backbone interact. energy: 2.418 local terms energy: -163.584638 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -18.122 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: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -529.390283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.390283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.390283 (E_RNA) where: Base-Base interactions energy: -361.810 where: short stacking energy: -153.310 Base-Backbone interact. energy: -0.025 local terms energy: -167.555912 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -479.325145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.325145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.325145 (E_RNA) where: Base-Base interactions energy: -333.495 where: short stacking energy: -131.320 Base-Backbone interact. energy: -0.271 local terms energy: -145.559349 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -472.019172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.019172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.019172 (E_RNA) where: Base-Base interactions energy: -321.168 where: short stacking energy: -143.922 Base-Backbone interact. energy: -1.568 local terms energy: -149.283501 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -18.408 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: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -430.148883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.148883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.148883 (E_RNA) where: Base-Base interactions energy: -287.064 where: short stacking energy: -122.932 Base-Backbone interact. energy: -0.358 local terms energy: -142.727515 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -27.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -384.113525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.113525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.113525 (E_RNA) where: Base-Base interactions energy: -251.314 where: short stacking energy: -98.977 Base-Backbone interact. energy: 0.541 local terms energy: -133.339798 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -35.133 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -23.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -321.796309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.796309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.796309 (E_RNA) where: Base-Base interactions energy: -189.136 where: short stacking energy: -92.451 Base-Backbone interact. energy: -1.033 local terms energy: -131.627645 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -27.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -158.632572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.632572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.632572 (E_RNA) where: Base-Base interactions energy: -69.323 where: short stacking energy: -54.269 Base-Backbone interact. energy: 0.020 local terms energy: -89.329825 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -6.968 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: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -156.140017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.140017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.140017 (E_RNA) where: Base-Base interactions energy: -56.414 where: short stacking energy: -56.263 Base-Backbone interact. energy: -0.145 local terms energy: -99.580790 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -6.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -566.449644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.449644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.449644 (E_RNA) where: Base-Base interactions energy: -398.664 where: short stacking energy: -155.846 Base-Backbone interact. energy: 3.574 local terms energy: -171.359027 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -547.864473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.864473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.864473 (E_RNA) where: Base-Base interactions energy: -368.881 where: short stacking energy: -157.772 Base-Backbone interact. energy: -1.332 local terms energy: -177.650672 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -551.933993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.933993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.933993 (E_RNA) where: Base-Base interactions energy: -375.005 where: short stacking energy: -170.195 Base-Backbone interact. energy: -0.139 local terms energy: -176.789865 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -53.701 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: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -511.876093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.876093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.876093 (E_RNA) where: Base-Base interactions energy: -341.896 where: short stacking energy: -129.152 Base-Backbone interact. energy: -0.501 local terms energy: -169.479509 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -455.474177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.474177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.474177 (E_RNA) where: Base-Base interactions energy: -304.817 where: short stacking energy: -144.453 Base-Backbone interact. energy: -0.168 local terms energy: -150.489370 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -20.815 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: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -437.166219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.166219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.166219 (E_RNA) where: Base-Base interactions energy: -288.138 where: short stacking energy: -126.655 Base-Backbone interact. energy: 2.045 local terms energy: -151.072798 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -33.747 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: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -399.762861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.762861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.762861 (E_RNA) where: Base-Base interactions energy: -272.146 where: short stacking energy: -111.532 Base-Backbone interact. energy: -0.339 local terms energy: -127.277430 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -30.733 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: 310 Temperature: 1.250000 Total energy: -318.539499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.539499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.539499 (E_RNA) where: Base-Base interactions energy: -183.590 where: short stacking energy: -104.753 Base-Backbone interact. energy: -0.134 local terms energy: -134.815322 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -27.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -161.919736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.919736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.919736 (E_RNA) where: Base-Base interactions energy: -60.089 where: short stacking energy: -43.011 Base-Backbone interact. energy: 0.199 local terms energy: -102.941107 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -5.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -147.167284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.167284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.167284 (E_RNA) where: Base-Base interactions energy: -48.296 where: short stacking energy: -39.037 Base-Backbone interact. energy: 1.249 local terms energy: -100.120540 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: 2.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -562.915409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.915409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.915409 (E_RNA) where: Base-Base interactions energy: -386.900 where: short stacking energy: -159.824 Base-Backbone interact. energy: -0.516 local terms energy: -175.499094 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -35.368 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -43.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -558.522713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.522713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.522713 (E_RNA) where: Base-Base interactions energy: -389.490 where: short stacking energy: -149.736 Base-Backbone interact. energy: -0.302 local terms energy: -168.730696 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -525.743359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.743359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.743359 (E_RNA) where: Base-Base interactions energy: -357.802 where: short stacking energy: -145.397 Base-Backbone interact. energy: -0.720 local terms energy: -167.221951 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -502.149218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.149218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.149218 (E_RNA) where: Base-Base interactions energy: -329.533 where: short stacking energy: -151.964 Base-Backbone interact. energy: -0.261 local terms energy: -172.354502 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -31.185 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: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -508.072297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.072297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.072297 (E_RNA) where: Base-Base interactions energy: -341.443 where: short stacking energy: -132.038 Base-Backbone interact. energy: -2.316 local terms energy: -164.313157 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -42.501 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: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -427.495268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.495268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.495268 (E_RNA) where: Base-Base interactions energy: -267.371 where: short stacking energy: -116.074 Base-Backbone interact. energy: 0.374 local terms energy: -162.834524 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -25.703 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: 2.336 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -381.251204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.251204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.251204 (E_RNA) where: Base-Base interactions energy: -239.518 where: short stacking energy: -99.020 Base-Backbone interact. energy: -0.758 local terms energy: -140.975314 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -23.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -308.112771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.112771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.112771 (E_RNA) where: Base-Base interactions energy: -193.338 where: short stacking energy: -88.773 Base-Backbone interact. energy: -0.307 local terms energy: -114.467931 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -19.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -175.584687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.584687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.584687 (E_RNA) where: Base-Base interactions energy: -68.205 where: short stacking energy: -65.612 Base-Backbone interact. energy: 3.537 local terms energy: -110.939643 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -7.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -156.138530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.138530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.138530 (E_RNA) where: Base-Base interactions energy: -56.896 where: short stacking energy: -41.663 Base-Backbone interact. energy: -1.207 local terms energy: -98.035766 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: 5.111 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: 312 Temperature: 0.900000 Total energy: -551.618523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.618523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.618523 (E_RNA) where: Base-Base interactions energy: -380.393 where: short stacking energy: -166.421 Base-Backbone interact. energy: -0.393 local terms energy: -173.038241 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -557.632873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.632873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.632873 (E_RNA) where: Base-Base interactions energy: -393.211 where: short stacking energy: -157.916 Base-Backbone interact. energy: -0.843 local terms energy: -163.579235 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -43.121 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: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -520.148380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.148380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.148380 (E_RNA) where: Base-Base interactions energy: -359.410 where: short stacking energy: -152.144 Base-Backbone interact. energy: -0.269 local terms energy: -160.818190 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -508.155818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.155818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.155818 (E_RNA) where: Base-Base interactions energy: -340.978 where: short stacking energy: -152.815 Base-Backbone interact. energy: -0.918 local terms energy: -166.259771 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -493.142278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.142278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.142278 (E_RNA) where: Base-Base interactions energy: -349.538 where: short stacking energy: -147.085 Base-Backbone interact. energy: -0.764 local terms energy: -142.839974 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -16.700 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: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -438.912639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.912639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.912639 (E_RNA) where: Base-Base interactions energy: -291.407 where: short stacking energy: -121.501 Base-Backbone interact. energy: -0.271 local terms energy: -147.380214 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -32.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -315.797087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.797087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.797087 (E_RNA) where: Base-Base interactions energy: -188.870 where: short stacking energy: -97.817 Base-Backbone interact. energy: -0.344 local terms energy: -126.582970 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -20.758 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: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -367.879661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.879661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.879661 (E_RNA) where: Base-Base interactions energy: -232.578 where: short stacking energy: -101.226 Base-Backbone interact. energy: -0.994 local terms energy: -134.409180 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -22.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -161.771643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.771643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.771643 (E_RNA) where: Base-Base interactions energy: -61.734 where: short stacking energy: -54.763 Base-Backbone interact. energy: -0.598 local terms energy: -99.439716 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -2.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -152.562441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.562441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.562441 (E_RNA) where: Base-Base interactions energy: -45.850 where: short stacking energy: -42.385 Base-Backbone interact. energy: 1.093 local terms energy: -107.804836 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -6.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -542.715132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.715132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.715132 (E_RNA) where: Base-Base interactions energy: -372.653 where: short stacking energy: -146.230 Base-Backbone interact. energy: -0.359 local terms energy: -169.702715 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -551.341794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.341794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.341794 (E_RNA) where: Base-Base interactions energy: -389.345 where: short stacking energy: -156.562 Base-Backbone interact. energy: -0.141 local terms energy: -161.856175 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -44.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -513.331185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.331185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.331185 (E_RNA) where: Base-Base interactions energy: -347.266 where: short stacking energy: -155.089 Base-Backbone interact. energy: -0.969 local terms energy: -165.524039 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -37.946 flat angles P-C4'-P energy: -20.880 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: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -496.528351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.528351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.528351 (E_RNA) where: Base-Base interactions energy: -344.955 where: short stacking energy: -153.790 Base-Backbone interact. energy: -0.650 local terms energy: -150.924002 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -450.630901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.630901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.630901 (E_RNA) where: Base-Base interactions energy: -297.227 where: short stacking energy: -121.623 Base-Backbone interact. energy: 2.688 local terms energy: -156.273206 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -34.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -422.780548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.780548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.780548 (E_RNA) where: Base-Base interactions energy: -287.096 where: short stacking energy: -120.897 Base-Backbone interact. energy: -0.168 local terms energy: -135.516397 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -31.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -335.499874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.499874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.499874 (E_RNA) where: Base-Base interactions energy: -214.316 where: short stacking energy: -107.518 Base-Backbone interact. energy: -1.106 local terms energy: -120.077768 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -23.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -339.488762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.488762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.488762 (E_RNA) where: Base-Base interactions energy: -202.182 where: short stacking energy: -85.226 Base-Backbone interact. energy: 1.798 local terms energy: -139.105114 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -18.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -185.638271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.638271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.638271 (E_RNA) where: Base-Base interactions energy: -72.452 where: short stacking energy: -61.561 Base-Backbone interact. energy: 1.419 local terms energy: -114.605076 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -7.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -162.225324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.225324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.225324 (E_RNA) where: Base-Base interactions energy: -71.877 where: short stacking energy: -44.646 Base-Backbone interact. energy: 1.421 local terms energy: -92.155025 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: 5.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -555.422286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.422286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.422286 (E_RNA) where: Base-Base interactions energy: -375.556 where: short stacking energy: -160.000 Base-Backbone interact. energy: 0.212 local terms energy: -180.078012 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -545.950546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.950546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.950546 (E_RNA) where: Base-Base interactions energy: -361.428 where: short stacking energy: -148.656 Base-Backbone interact. energy: -0.346 local terms energy: -184.176689 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -547.517474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.517474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.517474 (E_RNA) where: Base-Base interactions energy: -372.731 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.439 local terms energy: -174.684287 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -37.097 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -484.994977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.994977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.994977 (E_RNA) where: Base-Base interactions energy: -318.952 where: short stacking energy: -139.761 Base-Backbone interact. energy: -0.134 local terms energy: -167.333132 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -454.789600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.789600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.789600 (E_RNA) where: Base-Base interactions energy: -314.414 where: short stacking energy: -120.557 Base-Backbone interact. energy: -1.910 local terms energy: -138.465691 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -29.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -403.673160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.673160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.673160 (E_RNA) where: Base-Base interactions energy: -261.484 where: short stacking energy: -119.585 Base-Backbone interact. energy: -0.294 local terms energy: -141.895600 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -23.409 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: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -350.867961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.867961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.867961 (E_RNA) where: Base-Base interactions energy: -225.397 where: short stacking energy: -92.620 Base-Backbone interact. energy: 0.432 local terms energy: -125.903058 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -19.689 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: 314 Temperature: 1.250000 Total energy: -329.300128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.300128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.300128 (E_RNA) where: Base-Base interactions energy: -203.440 where: short stacking energy: -96.174 Base-Backbone interact. energy: -1.420 local terms energy: -124.440503 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -21.837 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: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -147.107322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.107322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.107322 (E_RNA) where: Base-Base interactions energy: -47.311 where: short stacking energy: -42.153 Base-Backbone interact. energy: -0.626 local terms energy: -99.170322 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: 1.108 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: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -154.374533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.374533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.374533 (E_RNA) where: Base-Base interactions energy: -63.819 where: short stacking energy: -32.856 Base-Backbone interact. energy: -0.762 local terms energy: -89.793820 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: 7.239 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: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -558.746437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.746437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.746437 (E_RNA) where: Base-Base interactions energy: -377.452 where: short stacking energy: -150.540 Base-Backbone interact. energy: -0.905 local terms energy: -180.742287 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -540.909102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.909102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.909102 (E_RNA) where: Base-Base interactions energy: -373.784 where: short stacking energy: -154.988 Base-Backbone interact. energy: -0.986 local terms energy: -166.138772 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -539.137726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.137726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.137726 (E_RNA) where: Base-Base interactions energy: -361.838 where: short stacking energy: -155.191 Base-Backbone interact. energy: -0.147 local terms energy: -178.925972 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.774 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -498.889374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.889374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.889374 (E_RNA) where: Base-Base interactions energy: -339.349 where: short stacking energy: -146.570 Base-Backbone interact. energy: -0.240 local terms energy: -159.300712 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -43.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -460.749924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.749924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.749924 (E_RNA) where: Base-Base interactions energy: -317.911 where: short stacking energy: -132.072 Base-Backbone interact. energy: 0.410 local terms energy: -143.248708 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -405.591375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.591375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.591375 (E_RNA) where: Base-Base interactions energy: -262.813 where: short stacking energy: -115.874 Base-Backbone interact. energy: 0.972 local terms energy: -143.750327 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -31.403 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: 315 Temperature: 1.200000 Total energy: -393.001746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.001746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.001746 (E_RNA) where: Base-Base interactions energy: -264.810 where: short stacking energy: -105.900 Base-Backbone interact. energy: -0.578 local terms energy: -127.613844 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -332.957270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.957270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.957270 (E_RNA) where: Base-Base interactions energy: -226.584 where: short stacking energy: -106.541 Base-Backbone interact. energy: -0.187 local terms energy: -106.186465 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -18.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -145.210370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.210370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.210370 (E_RNA) where: Base-Base interactions energy: -71.884 where: short stacking energy: -39.437 Base-Backbone interact. energy: -0.586 local terms energy: -72.740171 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: 6.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -151.018599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.018599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.018599 (E_RNA) where: Base-Base interactions energy: -59.523 where: short stacking energy: -27.550 Base-Backbone interact. energy: -3.064 local terms energy: -88.432501 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: 3.200 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: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -564.748746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.748746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.748746 (E_RNA) where: Base-Base interactions energy: -394.093 where: short stacking energy: -154.065 Base-Backbone interact. energy: 0.627 local terms energy: -171.281961 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -540.185278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.185278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.185278 (E_RNA) where: Base-Base interactions energy: -378.136 where: short stacking energy: -148.986 Base-Backbone interact. energy: -0.557 local terms energy: -161.492464 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -25.471 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: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -540.325924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.325924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.325924 (E_RNA) where: Base-Base interactions energy: -373.699 where: short stacking energy: -157.768 Base-Backbone interact. energy: -0.163 local terms energy: -166.707661 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -498.949171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.949171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.949171 (E_RNA) where: Base-Base interactions energy: -334.040 where: short stacking energy: -152.943 Base-Backbone interact. energy: -1.122 local terms energy: -163.787446 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -456.999135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.999135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.999135 (E_RNA) where: Base-Base interactions energy: -313.384 where: short stacking energy: -114.454 Base-Backbone interact. energy: -0.120 local terms energy: -143.702214 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -21.583 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: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -392.371257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.371257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.371257 (E_RNA) where: Base-Base interactions energy: -260.024 where: short stacking energy: -101.142 Base-Backbone interact. energy: -0.398 local terms energy: -131.949730 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -22.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -350.308870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.308870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.308870 (E_RNA) where: Base-Base interactions energy: -222.048 where: short stacking energy: -95.474 Base-Backbone interact. energy: -0.450 local terms energy: -127.810531 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -20.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -352.127156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.127156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.127156 (E_RNA) where: Base-Base interactions energy: -230.379 where: short stacking energy: -88.442 Base-Backbone interact. energy: -0.267 local terms energy: -121.481813 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -19.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -159.529312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.529312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.529312 (E_RNA) where: Base-Base interactions energy: -65.362 where: short stacking energy: -50.919 Base-Backbone interact. energy: 4.793 local terms energy: -98.961051 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -1.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -165.034957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.034957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.034957 (E_RNA) where: Base-Base interactions energy: -67.188 where: short stacking energy: -47.525 Base-Backbone interact. energy: 1.768 local terms energy: -99.614579 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -4.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -564.093886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.093886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.093886 (E_RNA) where: Base-Base interactions energy: -390.042 where: short stacking energy: -156.327 Base-Backbone interact. energy: 0.738 local terms energy: -174.789078 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -561.089501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.089501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.089501 (E_RNA) where: Base-Base interactions energy: -391.848 where: short stacking energy: -163.461 Base-Backbone interact. energy: 1.084 local terms energy: -170.325147 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -538.051539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.051539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.051539 (E_RNA) where: Base-Base interactions energy: -371.995 where: short stacking energy: -143.395 Base-Backbone interact. energy: -0.383 local terms energy: -165.672696 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -473.379359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.379359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.379359 (E_RNA) where: Base-Base interactions energy: -311.047 where: short stacking energy: -136.543 Base-Backbone interact. energy: -0.247 local terms energy: -163.574262 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -32.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -470.185170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.185170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.185170 (E_RNA) where: Base-Base interactions energy: -320.699 where: short stacking energy: -141.445 Base-Backbone interact. energy: -0.100 local terms energy: -149.386376 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -17.172 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: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -343.545665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.545665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.545665 (E_RNA) where: Base-Base interactions energy: -214.381 where: short stacking energy: -98.536 Base-Backbone interact. energy: -0.784 local terms energy: -128.381139 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -24.777 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: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -379.741525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.741525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.741525 (E_RNA) where: Base-Base interactions energy: -239.842 where: short stacking energy: -112.332 Base-Backbone interact. energy: -0.317 local terms energy: -139.988284 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -32.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -366.688726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.688726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.688726 (E_RNA) where: Base-Base interactions energy: -229.095 where: short stacking energy: -93.793 Base-Backbone interact. energy: -0.826 local terms energy: -136.768051 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -23.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -158.344017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.344017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.344017 (E_RNA) where: Base-Base interactions energy: -58.424 where: short stacking energy: -44.743 Base-Backbone interact. energy: -0.151 local terms energy: -99.768232 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: 5.752 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: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -166.840195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.840195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.840195 (E_RNA) where: Base-Base interactions energy: -63.127 where: short stacking energy: -56.469 Base-Backbone interact. energy: -1.402 local terms energy: -102.311887 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -14.590 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: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -561.400306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.400306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.400306 (E_RNA) where: Base-Base interactions energy: -387.983 where: short stacking energy: -160.382 Base-Backbone interact. energy: 1.489 local terms energy: -174.905965 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -51.163 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: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -550.508078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.508078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.508078 (E_RNA) where: Base-Base interactions energy: -370.065 where: short stacking energy: -148.624 Base-Backbone interact. energy: -0.616 local terms energy: -179.925681 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -31.245 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: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -526.620280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.620280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.620280 (E_RNA) where: Base-Base interactions energy: -361.601 where: short stacking energy: -151.080 Base-Backbone interact. energy: -0.552 local terms energy: -164.467088 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -42.143 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: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -472.241846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.241846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.241846 (E_RNA) where: Base-Base interactions energy: -312.923 where: short stacking energy: -130.276 Base-Backbone interact. energy: -0.172 local terms energy: -159.146330 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -487.386990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.386990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.386990 (E_RNA) where: Base-Base interactions energy: -325.573 where: short stacking energy: -137.432 Base-Backbone interact. energy: 0.349 local terms energy: -162.162802 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -24.028 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: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -355.064662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.064662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.064662 (E_RNA) where: Base-Base interactions energy: -220.856 where: short stacking energy: -103.877 Base-Backbone interact. energy: 2.385 local terms energy: -136.595639 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -22.007 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: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -361.323025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.323025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.323025 (E_RNA) where: Base-Base interactions energy: -228.486 where: short stacking energy: -88.903 Base-Backbone interact. energy: -0.077 local terms energy: -132.759139 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -25.576 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: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -349.925013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.925013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.925013 (E_RNA) where: Base-Base interactions energy: -226.186 where: short stacking energy: -104.129 Base-Backbone interact. energy: -0.171 local terms energy: -123.567456 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -36.202 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -161.078950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.078950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.078950 (E_RNA) where: Base-Base interactions energy: -50.846 where: short stacking energy: -46.424 Base-Backbone interact. energy: -0.294 local terms energy: -109.939183 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -4.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -149.319896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.319896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.319896 (E_RNA) where: Base-Base interactions energy: -47.926 where: short stacking energy: -32.606 Base-Backbone interact. energy: -0.746 local terms energy: -100.647497 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: 4.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -549.855698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.855698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.855698 (E_RNA) where: Base-Base interactions energy: -380.296 where: short stacking energy: -152.365 Base-Backbone interact. energy: -0.156 local terms energy: -169.403119 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -541.546810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.546810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.546810 (E_RNA) where: Base-Base interactions energy: -378.452 where: short stacking energy: -142.098 Base-Backbone interact. energy: -0.827 local terms energy: -162.996878 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -24.773 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: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -538.341983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.341983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.341983 (E_RNA) where: Base-Base interactions energy: -365.041 where: short stacking energy: -151.474 Base-Backbone interact. energy: -0.557 local terms energy: -172.743180 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -503.681381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.681381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.681381 (E_RNA) where: Base-Base interactions energy: -345.009 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.191 local terms energy: -158.481714 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -45.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -465.803310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.803310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.803310 (E_RNA) where: Base-Base interactions energy: -315.720 where: short stacking energy: -125.677 Base-Backbone interact. energy: 0.151 local terms energy: -150.234911 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -36.411 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: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -357.915831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.915831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.915831 (E_RNA) where: Base-Base interactions energy: -213.224 where: short stacking energy: -108.030 Base-Backbone interact. energy: -0.285 local terms energy: -144.407285 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -27.110 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: 319 Temperature: 1.200000 Total energy: -368.974335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.974335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.974335 (E_RNA) where: Base-Base interactions energy: -243.939 where: short stacking energy: -112.709 Base-Backbone interact. energy: 1.820 local terms energy: -126.855384 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -21.480 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: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -323.286803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.286803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.286803 (E_RNA) where: Base-Base interactions energy: -200.704 where: short stacking energy: -97.326 Base-Backbone interact. energy: -0.201 local terms energy: -123.737886 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -15.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -171.972705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.972705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.972705 (E_RNA) where: Base-Base interactions energy: -54.010 where: short stacking energy: -36.923 Base-Backbone interact. energy: -0.550 local terms energy: -117.412353 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: 0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -152.264343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.264343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.264343 (E_RNA) where: Base-Base interactions energy: -61.076 where: short stacking energy: -54.574 Base-Backbone interact. energy: -0.450 local terms energy: -90.738545 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -2.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -575.834633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.834633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.834633 (E_RNA) where: Base-Base interactions energy: -408.863 where: short stacking energy: -166.919 Base-Backbone interact. energy: 1.383 local terms energy: -168.354744 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -38.099 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -552.828886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.828886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.828886 (E_RNA) where: Base-Base interactions energy: -380.654 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.255 local terms energy: -171.920585 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -45.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -518.606970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.606970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.606970 (E_RNA) where: Base-Base interactions energy: -354.324 where: short stacking energy: -153.859 Base-Backbone interact. energy: -0.028 local terms energy: -164.255620 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -52.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -530.187360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.187360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.187360 (E_RNA) where: Base-Base interactions energy: -357.927 where: short stacking energy: -150.629 Base-Backbone interact. energy: -0.405 local terms energy: -171.854968 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -39.235 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -43.977 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: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -451.254822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.254822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.254822 (E_RNA) where: Base-Base interactions energy: -304.115 where: short stacking energy: -116.022 Base-Backbone interact. energy: 1.862 local terms energy: -149.001627 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -23.885 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: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -339.207582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.207582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.207582 (E_RNA) where: Base-Base interactions energy: -195.962 where: short stacking energy: -107.372 Base-Backbone interact. energy: -0.042 local terms energy: -143.203507 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -28.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -365.687427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.687427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.687427 (E_RNA) where: Base-Base interactions energy: -245.159 where: short stacking energy: -110.434 Base-Backbone interact. energy: 0.116 local terms energy: -120.644054 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -26.011 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: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -361.508580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.508580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.508580 (E_RNA) where: Base-Base interactions energy: -225.224 where: short stacking energy: -101.748 Base-Backbone interact. energy: -0.714 local terms energy: -135.570026 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -21.293 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: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -174.683670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.683670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.683670 (E_RNA) where: Base-Base interactions energy: -66.352 where: short stacking energy: -57.223 Base-Backbone interact. energy: 3.110 local terms energy: -111.441350 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -0.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -152.412220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.412220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.412220 (E_RNA) where: Base-Base interactions energy: -49.700 where: short stacking energy: -44.255 Base-Backbone interact. energy: -0.849 local terms energy: -101.863812 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -16.676 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: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -558.701101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.701101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.701101 (E_RNA) where: Base-Base interactions energy: -392.882 where: short stacking energy: -162.937 Base-Backbone interact. energy: -0.683 local terms energy: -165.136223 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -44.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -544.806927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.806927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.806927 (E_RNA) where: Base-Base interactions energy: -370.711 where: short stacking energy: -158.414 Base-Backbone interact. energy: -0.517 local terms energy: -173.579285 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -546.339472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.339472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.339472 (E_RNA) where: Base-Base interactions energy: -364.553 where: short stacking energy: -169.204 Base-Backbone interact. energy: -0.110 local terms energy: -181.677234 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -525.257696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.257696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.257696 (E_RNA) where: Base-Base interactions energy: -360.213 where: short stacking energy: -145.772 Base-Backbone interact. energy: -0.712 local terms energy: -165.300702 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -41.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -456.167076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.167076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.167076 (E_RNA) where: Base-Base interactions energy: -309.219 where: short stacking energy: -128.891 Base-Backbone interact. energy: -0.523 local terms energy: -146.431474 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -415.077672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.077672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.077672 (E_RNA) where: Base-Base interactions energy: -284.916 where: short stacking energy: -122.487 Base-Backbone interact. energy: -0.259 local terms energy: -129.902956 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -34.648 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: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -339.360319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.360319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.360319 (E_RNA) where: Base-Base interactions energy: -195.551 where: short stacking energy: -100.411 Base-Backbone interact. energy: 0.313 local terms energy: -144.123274 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -19.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -280.700050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.700050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.700050 (E_RNA) where: Base-Base interactions energy: -170.434 where: short stacking energy: -72.839 Base-Backbone interact. energy: -0.141 local terms energy: -110.124936 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -12.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -172.913951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.913951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.913951 (E_RNA) where: Base-Base interactions energy: -56.189 where: short stacking energy: -31.913 Base-Backbone interact. energy: 0.360 local terms energy: -117.085205 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: 0.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -155.884103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.884103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.884103 (E_RNA) where: Base-Base interactions energy: -51.876 where: short stacking energy: -45.737 Base-Backbone interact. energy: -1.257 local terms energy: -102.750829 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -36.174 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -10.366 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: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -570.975505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.975505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.975505 (E_RNA) where: Base-Base interactions energy: -396.519 where: short stacking energy: -157.859 Base-Backbone interact. energy: -0.430 local terms energy: -174.026800 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -535.334918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.334918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.334918 (E_RNA) where: Base-Base interactions energy: -365.596 where: short stacking energy: -141.812 Base-Backbone interact. energy: 0.291 local terms energy: -170.029653 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -546.036338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.036338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.036338 (E_RNA) where: Base-Base interactions energy: -378.088 where: short stacking energy: -160.112 Base-Backbone interact. energy: -0.556 local terms energy: -167.392534 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -52.064 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: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -491.243702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.243702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.243702 (E_RNA) where: Base-Base interactions energy: -324.486 where: short stacking energy: -142.208 Base-Backbone interact. energy: -0.076 local terms energy: -166.681265 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -17.426 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: 322 Temperature: 1.100000 Total energy: -439.127492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.127492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.127492 (E_RNA) where: Base-Base interactions energy: -282.689 where: short stacking energy: -133.719 Base-Backbone interact. energy: -0.083 local terms energy: -156.430411 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -403.902565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.902565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.902565 (E_RNA) where: Base-Base interactions energy: -265.666 where: short stacking energy: -111.853 Base-Backbone interact. energy: -1.457 local terms energy: -136.780124 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -23.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -328.696717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.696717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.696717 (E_RNA) where: Base-Base interactions energy: -189.473 where: short stacking energy: -106.065 Base-Backbone interact. energy: 0.942 local terms energy: -140.166080 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -34.946 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -300.769418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.769418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.769418 (E_RNA) where: Base-Base interactions energy: -175.545 where: short stacking energy: -97.415 Base-Backbone interact. energy: -0.337 local terms energy: -124.887686 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -28.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -153.185010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.185010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.185010 (E_RNA) where: Base-Base interactions energy: -65.081 where: short stacking energy: -40.607 Base-Backbone interact. energy: -0.923 local terms energy: -87.180496 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: 4.548 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: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -150.806997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.806997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.806997 (E_RNA) where: Base-Base interactions energy: -53.953 where: short stacking energy: -46.059 Base-Backbone interact. energy: 2.227 local terms energy: -99.080874 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -0.891 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: 323 Temperature: 0.900000 Total energy: -564.426719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.426719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.426719 (E_RNA) where: Base-Base interactions energy: -382.946 where: short stacking energy: -157.616 Base-Backbone interact. energy: -0.034 local terms energy: -181.446450 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -539.381299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.381299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.381299 (E_RNA) where: Base-Base interactions energy: -372.048 where: short stacking energy: -173.552 Base-Backbone interact. energy: -0.012 local terms energy: -167.320681 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -552.915985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.915985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.915985 (E_RNA) where: Base-Base interactions energy: -388.355 where: short stacking energy: -153.637 Base-Backbone interact. energy: 0.147 local terms energy: -164.708257 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -21.231 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: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -511.513795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.513795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.513795 (E_RNA) where: Base-Base interactions energy: -342.417 where: short stacking energy: -147.022 Base-Backbone interact. energy: -0.100 local terms energy: -168.996700 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -42.833 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: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -436.017876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.017876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.017876 (E_RNA) where: Base-Base interactions energy: -283.090 where: short stacking energy: -123.823 Base-Backbone interact. energy: -0.206 local terms energy: -152.721259 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -337.455158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.455158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.455158 (E_RNA) where: Base-Base interactions energy: -188.942 where: short stacking energy: -111.145 Base-Backbone interact. energy: -0.211 local terms energy: -148.301926 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -29.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -390.138845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.138845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.138845 (E_RNA) where: Base-Base interactions energy: -252.470 where: short stacking energy: -105.383 Base-Backbone interact. energy: -0.752 local terms energy: -136.916571 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -25.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -321.389969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.389969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.389969 (E_RNA) where: Base-Base interactions energy: -204.257 where: short stacking energy: -81.482 Base-Backbone interact. energy: -0.685 local terms energy: -116.448336 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -15.060 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: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -172.374679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.374679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.374679 (E_RNA) where: Base-Base interactions energy: -75.353 where: short stacking energy: -55.170 Base-Backbone interact. energy: -0.608 local terms energy: -96.413074 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: 0.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -146.072138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.072138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.072138 (E_RNA) where: Base-Base interactions energy: -54.832 where: short stacking energy: -38.051 Base-Backbone interact. energy: -0.610 local terms energy: -90.630953 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: 3.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -550.810948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.810948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.810948 (E_RNA) where: Base-Base interactions energy: -370.800 where: short stacking energy: -155.168 Base-Backbone interact. energy: -2.489 local terms energy: -180.039733 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.518 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -558.976162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.976162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.976162 (E_RNA) where: Base-Base interactions energy: -372.995 where: short stacking energy: -165.855 Base-Backbone interact. energy: -0.024 local terms energy: -185.957287 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -54.179 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: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -524.178040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.178040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.178040 (E_RNA) where: Base-Base interactions energy: -360.443 where: short stacking energy: -150.349 Base-Backbone interact. energy: -0.094 local terms energy: -163.640371 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -44.077 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: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -499.517886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.517886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.517886 (E_RNA) where: Base-Base interactions energy: -342.492 where: short stacking energy: -148.986 Base-Backbone interact. energy: -0.136 local terms energy: -156.889565 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -42.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -438.358293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.358293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.358293 (E_RNA) where: Base-Base interactions energy: -294.407 where: short stacking energy: -117.181 Base-Backbone interact. energy: 0.722 local terms energy: -144.753806 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -27.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -350.993032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.993032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.993032 (E_RNA) where: Base-Base interactions energy: -203.494 where: short stacking energy: -105.873 Base-Backbone interact. energy: -0.069 local terms energy: -147.430487 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -30.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -380.274097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.274097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.274097 (E_RNA) where: Base-Base interactions energy: -241.764 where: short stacking energy: -104.618 Base-Backbone interact. energy: 4.655 local terms energy: -143.171247 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -30.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -385.344433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.344433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.344433 (E_RNA) where: Base-Base interactions energy: -242.634 where: short stacking energy: -105.676 Base-Backbone interact. energy: 0.098 local terms energy: -142.808528 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -28.747 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: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -158.097666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.097666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.097666 (E_RNA) where: Base-Base interactions energy: -60.871 where: short stacking energy: -42.178 Base-Backbone interact. energy: -0.597 local terms energy: -96.629590 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: 9.372 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: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -145.084374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.084374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.084374 (E_RNA) where: Base-Base interactions energy: -50.572 where: short stacking energy: -35.143 Base-Backbone interact. energy: 1.085 local terms energy: -95.597456 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: 7.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -552.617937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.617937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.617937 (E_RNA) where: Base-Base interactions energy: -378.357 where: short stacking energy: -154.173 Base-Backbone interact. energy: -1.281 local terms energy: -173.580736 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -552.699369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.699369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.699369 (E_RNA) where: Base-Base interactions energy: -361.870 where: short stacking energy: -161.586 Base-Backbone interact. energy: -0.761 local terms energy: -190.416471 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -57.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -536.463367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.463367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.463367 (E_RNA) where: Base-Base interactions energy: -367.665 where: short stacking energy: -159.204 Base-Backbone interact. energy: 0.138 local terms energy: -168.936595 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -20.120 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: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -465.850181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.850181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.850181 (E_RNA) where: Base-Base interactions energy: -318.117 where: short stacking energy: -131.083 Base-Backbone interact. energy: -0.239 local terms energy: -147.494620 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -29.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -471.642078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.642078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.642078 (E_RNA) where: Base-Base interactions energy: -317.983 where: short stacking energy: -130.695 Base-Backbone interact. energy: -0.396 local terms energy: -153.263152 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -406.868151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.868151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.868151 (E_RNA) where: Base-Base interactions energy: -273.689 where: short stacking energy: -104.184 Base-Backbone interact. energy: -0.987 local terms energy: -132.449059 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -22.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -323.503870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.503870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.503870 (E_RNA) where: Base-Base interactions energy: -193.507 where: short stacking energy: -100.178 Base-Backbone interact. energy: -0.676 local terms energy: -129.321498 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -15.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -348.169559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.169559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.169559 (E_RNA) where: Base-Base interactions energy: -217.969 where: short stacking energy: -86.438 Base-Backbone interact. energy: -1.321 local terms energy: -128.879526 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -21.035 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: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -156.771842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.771842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.771842 (E_RNA) where: Base-Base interactions energy: -46.620 where: short stacking energy: -39.610 Base-Backbone interact. energy: -0.957 local terms energy: -109.195307 where: bonds (distance) C4'-P energy: -34.459 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -0.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -162.444305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.444305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.444305 (E_RNA) where: Base-Base interactions energy: -56.139 where: short stacking energy: -49.235 Base-Backbone interact. energy: 0.628 local terms energy: -106.933183 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -3.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -564.243431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.243431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.243431 (E_RNA) where: Base-Base interactions energy: -377.151 where: short stacking energy: -165.629 Base-Backbone interact. energy: -0.238 local terms energy: -187.869903 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -53.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -539.845396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.845396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.845396 (E_RNA) where: Base-Base interactions energy: -370.134 where: short stacking energy: -156.481 Base-Backbone interact. energy: -0.715 local terms energy: -168.995882 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -536.217256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.217256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.217256 (E_RNA) where: Base-Base interactions energy: -359.648 where: short stacking energy: -149.913 Base-Backbone interact. energy: -0.755 local terms energy: -175.813304 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -50.791 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: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -450.859468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.859468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.859468 (E_RNA) where: Base-Base interactions energy: -293.769 where: short stacking energy: -133.603 Base-Backbone interact. energy: 1.165 local terms energy: -158.255901 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -34.597 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: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -496.568059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.568059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.568059 (E_RNA) where: Base-Base interactions energy: -325.457 where: short stacking energy: -146.987 Base-Backbone interact. energy: -0.685 local terms energy: -170.783991 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -400.309580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.309580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.309580 (E_RNA) where: Base-Base interactions energy: -260.742 where: short stacking energy: -89.038 Base-Backbone interact. energy: -0.245 local terms energy: -139.323020 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -28.796 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: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -343.599307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.599307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.599307 (E_RNA) where: Base-Base interactions energy: -203.867 where: short stacking energy: -88.060 Base-Backbone interact. energy: -0.878 local terms energy: -138.853911 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -30.636 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: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -299.309191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.309191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.309191 (E_RNA) where: Base-Base interactions energy: -165.078 where: short stacking energy: -81.688 Base-Backbone interact. energy: -0.094 local terms energy: -134.137389 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -19.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -168.229468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.229468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.229468 (E_RNA) where: Base-Base interactions energy: -68.532 where: short stacking energy: -53.847 Base-Backbone interact. energy: -1.052 local terms energy: -100.062643 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -18.999 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: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -169.027099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.027099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.027099 (E_RNA) where: Base-Base interactions energy: -70.951 where: short stacking energy: -51.120 Base-Backbone interact. energy: -0.660 local terms energy: -97.416122 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: 0.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -560.786855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.786855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.786855 (E_RNA) where: Base-Base interactions energy: -373.267 where: short stacking energy: -171.473 Base-Backbone interact. energy: -0.268 local terms energy: -187.252161 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -37.207 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -54.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -546.769814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.769814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.769814 (E_RNA) where: Base-Base interactions energy: -373.764 where: short stacking energy: -152.616 Base-Backbone interact. energy: -0.265 local terms energy: -172.740947 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -521.802928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.802928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.802928 (E_RNA) where: Base-Base interactions energy: -364.555 where: short stacking energy: -150.862 Base-Backbone interact. energy: 1.793 local terms energy: -159.041662 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -509.290012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.290012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.290012 (E_RNA) where: Base-Base interactions energy: -346.010 where: short stacking energy: -146.667 Base-Backbone interact. energy: -0.391 local terms energy: -163.023673 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -450.904423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.904423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.904423 (E_RNA) where: Base-Base interactions energy: -292.778 where: short stacking energy: -121.496 Base-Backbone interact. energy: -0.186 local terms energy: -157.964576 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -36.842 flat angles P-C4'-P energy: -22.013 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: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -403.194450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.194450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.194450 (E_RNA) where: Base-Base interactions energy: -259.030 where: short stacking energy: -108.038 Base-Backbone interact. energy: 3.903 local terms energy: -148.734828 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -19.565 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: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -391.586003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.586003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.586003 (E_RNA) where: Base-Base interactions energy: -250.398 where: short stacking energy: -122.382 Base-Backbone interact. energy: -0.721 local terms energy: -141.132330 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -31.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -307.619061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.619061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.619061 (E_RNA) where: Base-Base interactions energy: -182.248 where: short stacking energy: -82.760 Base-Backbone interact. energy: 0.508 local terms energy: -126.294115 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -10.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -182.225377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.225377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.225377 (E_RNA) where: Base-Base interactions energy: -80.159 where: short stacking energy: -49.141 Base-Backbone interact. energy: 0.415 local terms energy: -102.481328 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: 4.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -161.274396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.274396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.274396 (E_RNA) where: Base-Base interactions energy: -71.138 where: short stacking energy: -43.829 Base-Backbone interact. energy: 2.213 local terms energy: -92.349218 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: 6.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -575.555962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.555962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.555962 (E_RNA) where: Base-Base interactions energy: -388.763 where: short stacking energy: -175.618 Base-Backbone interact. energy: -0.027 local terms energy: -186.766408 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -55.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -542.110862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.110862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.110862 (E_RNA) where: Base-Base interactions energy: -364.413 where: short stacking energy: -153.317 Base-Backbone interact. energy: -0.402 local terms energy: -177.295224 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -44.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -512.013583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.013583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.013583 (E_RNA) where: Base-Base interactions energy: -368.863 where: short stacking energy: -145.890 Base-Backbone interact. energy: 3.598 local terms energy: -146.748971 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -20.994 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: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -503.717073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.717073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.717073 (E_RNA) where: Base-Base interactions energy: -343.165 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.123 local terms energy: -161.240789 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -52.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -459.972126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.972126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.972126 (E_RNA) where: Base-Base interactions energy: -309.155 where: short stacking energy: -130.371 Base-Backbone interact. energy: -0.062 local terms energy: -150.754677 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -36.291 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -32.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -405.428525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.428525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.428525 (E_RNA) where: Base-Base interactions energy: -270.041 where: short stacking energy: -110.786 Base-Backbone interact. energy: 1.945 local terms energy: -137.332310 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -27.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -345.954612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.954612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.954612 (E_RNA) where: Base-Base interactions energy: -222.974 where: short stacking energy: -108.479 Base-Backbone interact. energy: -1.519 local terms energy: -122.535655 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -26.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -286.921811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.921811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.921811 (E_RNA) where: Base-Base interactions energy: -170.669 where: short stacking energy: -74.640 Base-Backbone interact. energy: -1.290 local terms energy: -114.963091 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -17.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -175.105821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.105821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.105821 (E_RNA) where: Base-Base interactions energy: -70.269 where: short stacking energy: -61.319 Base-Backbone interact. energy: 3.642 local terms energy: -108.478420 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -7.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -187.633819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.633819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.633819 (E_RNA) where: Base-Base interactions energy: -90.238 where: short stacking energy: -42.052 Base-Backbone interact. energy: -0.297 local terms energy: -97.099118 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: 1.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -571.200406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.200406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.200406 (E_RNA) where: Base-Base interactions energy: -383.185 where: short stacking energy: -164.671 Base-Backbone interact. energy: -0.316 local terms energy: -187.698792 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -51.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -539.232909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.232909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.232909 (E_RNA) where: Base-Base interactions energy: -374.519 where: short stacking energy: -163.053 Base-Backbone interact. energy: -0.261 local terms energy: -164.452089 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -518.569911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.569911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.569911 (E_RNA) where: Base-Base interactions energy: -372.412 where: short stacking energy: -150.213 Base-Backbone interact. energy: -0.381 local terms energy: -145.776399 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -38.392 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: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -506.348309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.348309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.348309 (E_RNA) where: Base-Base interactions energy: -332.655 where: short stacking energy: -152.518 Base-Backbone interact. energy: -0.160 local terms energy: -173.533182 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -47.826 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: 329 Temperature: 1.100000 Total energy: -463.048623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.048623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.048623 (E_RNA) where: Base-Base interactions energy: -311.648 where: short stacking energy: -131.792 Base-Backbone interact. energy: 0.524 local terms energy: -151.924898 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -35.732 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: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -404.862577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.862577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.862577 (E_RNA) where: Base-Base interactions energy: -262.582 where: short stacking energy: -117.491 Base-Backbone interact. energy: -0.037 local terms energy: -142.478826 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -27.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -353.559402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.559402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.559402 (E_RNA) where: Base-Base interactions energy: -220.985 where: short stacking energy: -101.986 Base-Backbone interact. energy: -0.166 local terms energy: -132.409023 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -20.312 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: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -306.230562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.230562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.230562 (E_RNA) where: Base-Base interactions energy: -187.819 where: short stacking energy: -97.094 Base-Backbone interact. energy: -0.291 local terms energy: -118.120590 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -150.406525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.406525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.406525 (E_RNA) where: Base-Base interactions energy: -63.113 where: short stacking energy: -47.299 Base-Backbone interact. energy: -0.621 local terms energy: -86.672881 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: 5.471 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: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -147.877912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.877912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.877912 (E_RNA) where: Base-Base interactions energy: -54.224 where: short stacking energy: -37.328 Base-Backbone interact. energy: -0.459 local terms energy: -93.194408 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: 6.020 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: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -539.337442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.337442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.337442 (E_RNA) where: Base-Base interactions energy: -361.275 where: short stacking energy: -154.404 Base-Backbone interact. energy: -0.475 local terms energy: -177.586993 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -36.912 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -46.122 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: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -553.202127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.202127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.202127 (E_RNA) where: Base-Base interactions energy: -375.403 where: short stacking energy: -153.153 Base-Backbone interact. energy: -0.345 local terms energy: -177.453919 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -527.701470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.701470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.701470 (E_RNA) where: Base-Base interactions energy: -358.188 where: short stacking energy: -143.849 Base-Backbone interact. energy: -0.163 local terms energy: -169.349669 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -474.804061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.804061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.804061 (E_RNA) where: Base-Base interactions energy: -324.645 where: short stacking energy: -134.152 Base-Backbone interact. energy: 0.238 local terms energy: -150.397240 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -459.709933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.709933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.709933 (E_RNA) where: Base-Base interactions energy: -318.077 where: short stacking energy: -141.254 Base-Backbone interact. energy: -0.139 local terms energy: -142.114605 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -403.515545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.515545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.515545 (E_RNA) where: Base-Base interactions energy: -266.292 where: short stacking energy: -113.502 Base-Backbone interact. energy: 0.983 local terms energy: -138.207241 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -15.509 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: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -400.167748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.167748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.167748 (E_RNA) where: Base-Base interactions energy: -255.215 where: short stacking energy: -113.266 Base-Backbone interact. energy: -1.139 local terms energy: -143.813345 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -326.939434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.939434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.939434 (E_RNA) where: Base-Base interactions energy: -211.151 where: short stacking energy: -95.550 Base-Backbone interact. energy: 1.394 local terms energy: -117.183110 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -22.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -164.224121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.224121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.224121 (E_RNA) where: Base-Base interactions energy: -65.300 where: short stacking energy: -49.164 Base-Backbone interact. energy: -0.158 local terms energy: -98.765995 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -4.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -157.412120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.412120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.412120 (E_RNA) where: Base-Base interactions energy: -52.834 where: short stacking energy: -50.979 Base-Backbone interact. energy: 0.016 local terms energy: -104.594235 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -34.521 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -1.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -561.939397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.939397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.939397 (E_RNA) where: Base-Base interactions energy: -386.243 where: short stacking energy: -162.943 Base-Backbone interact. energy: -0.127 local terms energy: -175.569408 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -24.965 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: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -562.307302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.307302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.307302 (E_RNA) where: Base-Base interactions energy: -378.489 where: short stacking energy: -169.781 Base-Backbone interact. energy: -0.630 local terms energy: -183.187755 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -57.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -527.903468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.903468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.903468 (E_RNA) where: Base-Base interactions energy: -368.144 where: short stacking energy: -165.753 Base-Backbone interact. energy: -0.135 local terms energy: -159.624627 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -40.934 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: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -475.158365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.158365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.158365 (E_RNA) where: Base-Base interactions energy: -308.964 where: short stacking energy: -140.697 Base-Backbone interact. energy: -0.724 local terms energy: -165.470374 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -36.856 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -473.646854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.646854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.646854 (E_RNA) where: Base-Base interactions energy: -317.454 where: short stacking energy: -127.820 Base-Backbone interact. energy: -0.302 local terms energy: -155.891736 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -418.394444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.394444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.394444 (E_RNA) where: Base-Base interactions energy: -280.526 where: short stacking energy: -110.578 Base-Backbone interact. energy: -1.156 local terms energy: -136.711901 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -20.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -398.545375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.545375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.545375 (E_RNA) where: Base-Base interactions energy: -261.477 where: short stacking energy: -109.630 Base-Backbone interact. energy: 0.213 local terms energy: -137.281399 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -28.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -296.853312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.853312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.853312 (E_RNA) where: Base-Base interactions energy: -170.762 where: short stacking energy: -87.159 Base-Backbone interact. energy: -1.191 local terms energy: -124.971682 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -15.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -159.556154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.556154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.556154 (E_RNA) where: Base-Base interactions energy: -56.156 where: short stacking energy: -52.572 Base-Backbone interact. energy: 0.249 local terms energy: -103.648911 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -12.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -154.258389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.258389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.258389 (E_RNA) where: Base-Base interactions energy: -64.666 where: short stacking energy: -31.563 Base-Backbone interact. energy: -0.900 local terms energy: -88.692051 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: 4.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -564.848421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.848421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.848421 (E_RNA) where: Base-Base interactions energy: -378.591 where: short stacking energy: -179.330 Base-Backbone interact. energy: -0.005 local terms energy: -186.452076 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -37.728 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -54.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -536.909376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.909376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.909376 (E_RNA) where: Base-Base interactions energy: -361.026 where: short stacking energy: -152.137 Base-Backbone interact. energy: -0.754 local terms energy: -175.129395 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -47.163 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: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -471.047032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.047032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.047032 (E_RNA) where: Base-Base interactions energy: -315.178 where: short stacking energy: -141.310 Base-Backbone interact. energy: -1.158 local terms energy: -154.710684 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -492.123543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.123543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.123543 (E_RNA) where: Base-Base interactions energy: -344.621 where: short stacking energy: -145.031 Base-Backbone interact. energy: -0.536 local terms energy: -146.965754 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -489.634478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.634478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.634478 (E_RNA) where: Base-Base interactions energy: -330.892 where: short stacking energy: -140.834 Base-Backbone interact. energy: -0.309 local terms energy: -158.433279 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -36.902 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -16.372 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: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -430.825079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.825079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.825079 (E_RNA) where: Base-Base interactions energy: -289.100 where: short stacking energy: -112.446 Base-Backbone interact. energy: -0.276 local terms energy: -141.448498 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -397.090437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.090437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.090437 (E_RNA) where: Base-Base interactions energy: -259.996 where: short stacking energy: -115.525 Base-Backbone interact. energy: 1.746 local terms energy: -138.840920 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -28.995 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: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -317.407867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.407867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.407867 (E_RNA) where: Base-Base interactions energy: -174.829 where: short stacking energy: -90.773 Base-Backbone interact. energy: -0.703 local terms energy: -141.876013 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -21.682 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: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -160.194135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.194135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.194135 (E_RNA) where: Base-Base interactions energy: -57.022 where: short stacking energy: -46.563 Base-Backbone interact. energy: -1.002 local terms energy: -102.170327 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -1.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -151.417037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.417037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.417037 (E_RNA) where: Base-Base interactions energy: -41.323 where: short stacking energy: -33.452 Base-Backbone interact. energy: -0.383 local terms energy: -109.711514 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -0.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -567.651797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.651797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.651797 (E_RNA) where: Base-Base interactions energy: -382.657 where: short stacking energy: -173.669 Base-Backbone interact. energy: -0.102 local terms energy: -184.892232 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -58.501 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: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -542.948678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.948678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.948678 (E_RNA) where: Base-Base interactions energy: -377.931 where: short stacking energy: -152.632 Base-Backbone interact. energy: -0.311 local terms energy: -164.706379 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -482.966151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.966151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.966151 (E_RNA) where: Base-Base interactions energy: -328.632 where: short stacking energy: -145.479 Base-Backbone interact. energy: -0.161 local terms energy: -154.173406 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -38.987 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: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -509.795913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.795913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.795913 (E_RNA) where: Base-Base interactions energy: -351.058 where: short stacking energy: -143.596 Base-Backbone interact. energy: 0.131 local terms energy: -158.869316 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -42.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -470.495319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.495319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.495319 (E_RNA) where: Base-Base interactions energy: -311.438 where: short stacking energy: -140.942 Base-Backbone interact. energy: -0.466 local terms energy: -158.591010 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -34.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -434.127580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.127580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.127580 (E_RNA) where: Base-Base interactions energy: -291.200 where: short stacking energy: -126.665 Base-Backbone interact. energy: -0.407 local terms energy: -144.163940 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -34.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -369.168538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.168538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.168538 (E_RNA) where: Base-Base interactions energy: -237.220 where: short stacking energy: -104.300 Base-Backbone interact. energy: 4.097 local terms energy: -136.045219 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -31.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -297.158730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.158730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.158730 (E_RNA) where: Base-Base interactions energy: -167.078 where: short stacking energy: -82.703 Base-Backbone interact. energy: -0.394 local terms energy: -129.686380 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -21.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -159.236862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.236862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.236862 (E_RNA) where: Base-Base interactions energy: -67.206 where: short stacking energy: -52.013 Base-Backbone interact. energy: -0.281 local terms energy: -91.749931 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -0.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -148.317274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.317274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.317274 (E_RNA) where: Base-Base interactions energy: -55.278 where: short stacking energy: -50.852 Base-Backbone interact. energy: -0.575 local terms energy: -92.464319 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: 1.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -566.769445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.769445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.769445 (E_RNA) where: Base-Base interactions energy: -387.462 where: short stacking energy: -170.417 Base-Backbone interact. energy: -0.131 local terms energy: -179.175950 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -58.573 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: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -538.141977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.141977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.141977 (E_RNA) where: Base-Base interactions energy: -371.208 where: short stacking energy: -144.221 Base-Backbone interact. energy: -0.169 local terms energy: -166.764515 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -535.991658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.991658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.991658 (E_RNA) where: Base-Base interactions energy: -377.088 where: short stacking energy: -160.261 Base-Backbone interact. energy: -0.221 local terms energy: -159.801427 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -23.880 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: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -467.132440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.132440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.132440 (E_RNA) where: Base-Base interactions energy: -311.738 where: short stacking energy: -131.143 Base-Backbone interact. energy: -0.237 local terms energy: -155.157064 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -34.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -459.414536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.414536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.414536 (E_RNA) where: Base-Base interactions energy: -297.334 where: short stacking energy: -130.764 Base-Backbone interact. energy: -0.555 local terms energy: -161.643803 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -458.762878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.762878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.762878 (E_RNA) where: Base-Base interactions energy: -303.899 where: short stacking energy: -136.912 Base-Backbone interact. energy: -0.035 local terms energy: -154.828509 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -381.920283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.920283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.920283 (E_RNA) where: Base-Base interactions energy: -245.389 where: short stacking energy: -102.855 Base-Backbone interact. energy: -0.480 local terms energy: -136.050465 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -25.186 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: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -291.953240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.953240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.953240 (E_RNA) where: Base-Base interactions energy: -170.508 where: short stacking energy: -89.597 Base-Backbone interact. energy: -0.634 local terms energy: -120.810627 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -13.657 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: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -151.336180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.336180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.336180 (E_RNA) where: Base-Base interactions energy: -52.809 where: short stacking energy: -45.120 Base-Backbone interact. energy: 1.626 local terms energy: -100.153647 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: 7.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -162.720785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.720785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.720785 (E_RNA) where: Base-Base interactions energy: -57.286 where: short stacking energy: -44.693 Base-Backbone interact. energy: -0.223 local terms energy: -105.212439 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -0.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -565.206601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.206601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.206601 (E_RNA) where: Base-Base interactions energy: -390.364 where: short stacking energy: -174.009 Base-Backbone interact. energy: -0.003 local terms energy: -174.839560 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -50.951 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: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -563.590059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.590059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.590059 (E_RNA) where: Base-Base interactions energy: -394.700 where: short stacking energy: -161.182 Base-Backbone interact. energy: -0.213 local terms energy: -168.676966 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -526.631665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.631665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.631665 (E_RNA) where: Base-Base interactions energy: -367.862 where: short stacking energy: -158.603 Base-Backbone interact. energy: -0.793 local terms energy: -157.976286 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -486.907846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.907846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.907846 (E_RNA) where: Base-Base interactions energy: -324.773 where: short stacking energy: -141.139 Base-Backbone interact. energy: -1.300 local terms energy: -160.835028 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -448.671598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.671598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.671598 (E_RNA) where: Base-Base interactions energy: -302.083 where: short stacking energy: -120.691 Base-Backbone interact. energy: -0.410 local terms energy: -146.178607 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -459.160684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.160684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.160684 (E_RNA) where: Base-Base interactions energy: -312.019 where: short stacking energy: -132.573 Base-Backbone interact. energy: -0.192 local terms energy: -146.949213 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -28.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -351.033376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.033376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.033376 (E_RNA) where: Base-Base interactions energy: -208.985 where: short stacking energy: -98.167 Base-Backbone interact. energy: -0.432 local terms energy: -141.616809 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -28.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -313.592070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.592070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.592070 (E_RNA) where: Base-Base interactions energy: -181.642 where: short stacking energy: -92.257 Base-Backbone interact. energy: -0.023 local terms energy: -131.927064 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -30.456 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: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -167.299796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.299796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.299796 (E_RNA) where: Base-Base interactions energy: -65.628 where: short stacking energy: -58.278 Base-Backbone interact. energy: -0.372 local terms energy: -102.498606 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -4.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -150.627307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.627307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.627307 (E_RNA) where: Base-Base interactions energy: -61.264 where: short stacking energy: -45.680 Base-Backbone interact. energy: 0.105 local terms energy: -89.467752 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -0.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -551.726018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.726018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.726018 (E_RNA) where: Base-Base interactions energy: -369.657 where: short stacking energy: -148.743 Base-Backbone interact. energy: -0.474 local terms energy: -181.595647 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -557.008801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.008801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.008801 (E_RNA) where: Base-Base interactions energy: -384.971 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.571 local terms energy: -172.081829 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -55.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -521.831423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.831423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.831423 (E_RNA) where: Base-Base interactions energy: -356.520 where: short stacking energy: -155.829 Base-Backbone interact. energy: -0.528 local terms energy: -164.782912 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -460.505987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.505987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.505987 (E_RNA) where: Base-Base interactions energy: -299.657 where: short stacking energy: -128.154 Base-Backbone interact. energy: 0.018 local terms energy: -160.866837 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -27.608 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: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -469.706822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.706822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.706822 (E_RNA) where: Base-Base interactions energy: -324.581 where: short stacking energy: -127.400 Base-Backbone interact. energy: 0.205 local terms energy: -145.330742 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -29.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -461.222636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.222636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.222636 (E_RNA) where: Base-Base interactions energy: -305.696 where: short stacking energy: -130.930 Base-Backbone interact. energy: -0.215 local terms energy: -155.311561 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -19.337 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: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -403.330383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.330383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.330383 (E_RNA) where: Base-Base interactions energy: -272.215 where: short stacking energy: -104.474 Base-Backbone interact. energy: -0.614 local terms energy: -130.501155 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -27.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -303.242124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.242124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.242124 (E_RNA) where: Base-Base interactions energy: -174.433 where: short stacking energy: -72.320 Base-Backbone interact. energy: 1.708 local terms energy: -130.517783 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -15.771 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: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -171.589118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.589118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.589118 (E_RNA) where: Base-Base interactions energy: -57.503 where: short stacking energy: -45.520 Base-Backbone interact. energy: 2.720 local terms energy: -116.806278 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -2.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -152.393590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.393590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.393590 (E_RNA) where: Base-Base interactions energy: -54.593 where: short stacking energy: -43.671 Base-Backbone interact. energy: 0.083 local terms energy: -97.883044 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: 1.482 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: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -563.336726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.336726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.336726 (E_RNA) where: Base-Base interactions energy: -369.381 where: short stacking energy: -159.031 Base-Backbone interact. energy: 0.166 local terms energy: -194.121532 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -535.314644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.314644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.314644 (E_RNA) where: Base-Base interactions energy: -367.163 where: short stacking energy: -161.992 Base-Backbone interact. energy: -0.449 local terms energy: -168.125962 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -522.470622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.470622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.470622 (E_RNA) where: Base-Base interactions energy: -349.754 where: short stacking energy: -144.381 Base-Backbone interact. energy: -0.270 local terms energy: -172.446604 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -468.092978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.092978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.092978 (E_RNA) where: Base-Base interactions energy: -303.703 where: short stacking energy: -140.549 Base-Backbone interact. energy: 0.018 local terms energy: -164.408506 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -458.588199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.588199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.588199 (E_RNA) where: Base-Base interactions energy: -317.817 where: short stacking energy: -120.282 Base-Backbone interact. energy: 1.669 local terms energy: -142.440210 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -436.984002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.984002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.984002 (E_RNA) where: Base-Base interactions energy: -273.922 where: short stacking energy: -122.318 Base-Backbone interact. energy: -0.323 local terms energy: -162.738030 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -36.692 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: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -444.127170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.127170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.127170 (E_RNA) where: Base-Base interactions energy: -297.571 where: short stacking energy: -123.189 Base-Backbone interact. energy: -0.153 local terms energy: -146.403417 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -300.660036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.660036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.660036 (E_RNA) where: Base-Base interactions energy: -175.496 where: short stacking energy: -87.854 Base-Backbone interact. energy: -0.412 local terms energy: -124.751825 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -19.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -163.366390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.366390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.366390 (E_RNA) where: Base-Base interactions energy: -57.415 where: short stacking energy: -40.907 Base-Backbone interact. energy: 2.377 local terms energy: -108.328407 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: 3.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -148.202619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.202619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.202619 (E_RNA) where: Base-Base interactions energy: -46.596 where: short stacking energy: -41.753 Base-Backbone interact. energy: -0.359 local terms energy: -101.627647 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -0.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -574.797085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.797085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.797085 (E_RNA) where: Base-Base interactions energy: -396.751 where: short stacking energy: -166.230 Base-Backbone interact. energy: 0.114 local terms energy: -178.160270 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -553.737971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.737971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.737971 (E_RNA) where: Base-Base interactions energy: -373.146 where: short stacking energy: -167.403 Base-Backbone interact. energy: -0.155 local terms energy: -182.790954 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -57.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.354 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -529.708193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.708193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.708193 (E_RNA) where: Base-Base interactions energy: -368.398 where: short stacking energy: -140.735 Base-Backbone interact. energy: -0.516 local terms energy: -160.794626 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -495.246697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.246697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.246697 (E_RNA) where: Base-Base interactions energy: -336.194 where: short stacking energy: -145.595 Base-Backbone interact. energy: -0.476 local terms energy: -158.577166 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -480.627242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.627242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.627242 (E_RNA) where: Base-Base interactions energy: -310.036 where: short stacking energy: -134.124 Base-Backbone interact. energy: -0.405 local terms energy: -170.186823 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -38.007 flat angles P-C4'-P energy: -23.214 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: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -435.968409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.968409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.968409 (E_RNA) where: Base-Base interactions energy: -301.172 where: short stacking energy: -128.829 Base-Backbone interact. energy: -1.924 local terms energy: -133.326592 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -26.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -429.035662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.035662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.035662 (E_RNA) where: Base-Base interactions energy: -305.012 where: short stacking energy: -108.949 Base-Backbone interact. energy: -0.212 local terms energy: -123.811684 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -29.323 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: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -295.938969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.938969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.938969 (E_RNA) where: Base-Base interactions energy: -169.237 where: short stacking energy: -81.431 Base-Backbone interact. energy: 1.598 local terms energy: -128.300802 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -163.046380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.046380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.046380 (E_RNA) where: Base-Base interactions energy: -62.719 where: short stacking energy: -42.168 Base-Backbone interact. energy: 1.271 local terms energy: -101.598244 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -0.736 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: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -160.632926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.632926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.632926 (E_RNA) where: Base-Base interactions energy: -57.635 where: short stacking energy: -54.117 Base-Backbone interact. energy: 3.046 local terms energy: -106.043711 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: 3.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -560.889657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.889657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.889657 (E_RNA) where: Base-Base interactions energy: -395.155 where: short stacking energy: -167.341 Base-Backbone interact. energy: -0.692 local terms energy: -165.043485 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -553.757504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.757504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.757504 (E_RNA) where: Base-Base interactions energy: -369.404 where: short stacking energy: -165.309 Base-Backbone interact. energy: -0.239 local terms energy: -184.114417 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -52.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -515.985629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.985629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.985629 (E_RNA) where: Base-Base interactions energy: -356.690 where: short stacking energy: -141.459 Base-Backbone interact. energy: -0.448 local terms energy: -158.847645 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -486.679520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.679520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.679520 (E_RNA) where: Base-Base interactions energy: -317.616 where: short stacking energy: -144.204 Base-Backbone interact. energy: -0.111 local terms energy: -168.952211 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -40.308 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: 339 Temperature: 1.100000 Total energy: -510.896592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.896592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.896592 (E_RNA) where: Base-Base interactions energy: -361.865 where: short stacking energy: -148.842 Base-Backbone interact. energy: -0.719 local terms energy: -148.312822 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -458.648903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.648903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.648903 (E_RNA) where: Base-Base interactions energy: -309.417 where: short stacking energy: -120.193 Base-Backbone interact. energy: -0.716 local terms energy: -148.516244 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -29.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -410.782830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.782830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.782830 (E_RNA) where: Base-Base interactions energy: -271.731 where: short stacking energy: -119.441 Base-Backbone interact. energy: 1.695 local terms energy: -140.746912 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -27.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -319.188350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.188350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.188350 (E_RNA) where: Base-Base interactions energy: -198.890 where: short stacking energy: -87.335 Base-Backbone interact. energy: -1.271 local terms energy: -119.027859 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -14.145 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: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -187.781823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.781823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.781823 (E_RNA) where: Base-Base interactions energy: -104.186 where: short stacking energy: -66.374 Base-Backbone interact. energy: -0.310 local terms energy: -83.285604 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -2.267 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: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -146.534837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.534837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.534837 (E_RNA) where: Base-Base interactions energy: -65.620 where: short stacking energy: -43.519 Base-Backbone interact. energy: -0.785 local terms energy: -80.129350 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -6.389 tors. eta vs tors. theta energy: 5.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -579.279159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.279159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.279159 (E_RNA) where: Base-Base interactions energy: -389.990 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.007 local terms energy: -189.298542 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -58.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -555.447043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.447043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.447043 (E_RNA) where: Base-Base interactions energy: -384.946 where: short stacking energy: -158.062 Base-Backbone interact. energy: -0.246 local terms energy: -170.254971 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -524.122745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.122745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.122745 (E_RNA) where: Base-Base interactions energy: -379.991 where: short stacking energy: -145.941 Base-Backbone interact. energy: -0.575 local terms energy: -143.556555 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -470.252955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.252955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.252955 (E_RNA) where: Base-Base interactions energy: -317.549 where: short stacking energy: -137.119 Base-Backbone interact. energy: -0.218 local terms energy: -152.485658 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -510.361566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.361566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.361566 (E_RNA) where: Base-Base interactions energy: -365.395 where: short stacking energy: -148.706 Base-Backbone interact. energy: 2.394 local terms energy: -147.360232 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -440.998491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.998491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.998491 (E_RNA) where: Base-Base interactions energy: -290.821 where: short stacking energy: -119.498 Base-Backbone interact. energy: -0.271 local terms energy: -149.906756 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -36.014 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: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -367.932007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.932007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.932007 (E_RNA) where: Base-Base interactions energy: -227.837 where: short stacking energy: -100.615 Base-Backbone interact. energy: -0.445 local terms energy: -140.337015 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -304.837969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.837969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.837969 (E_RNA) where: Base-Base interactions energy: -166.486 where: short stacking energy: -91.201 Base-Backbone interact. energy: -0.395 local terms energy: -137.956495 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -11.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -161.920150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.920150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.920150 (E_RNA) where: Base-Base interactions energy: -57.378 where: short stacking energy: -42.517 Base-Backbone interact. energy: -0.695 local terms energy: -103.847175 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -3.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -152.918128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.918128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.918128 (E_RNA) where: Base-Base interactions energy: -47.247 where: short stacking energy: -41.119 Base-Backbone interact. energy: -0.928 local terms energy: -104.807444 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: 1.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -570.178362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.178362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.178362 (E_RNA) where: Base-Base interactions energy: -388.245 where: short stacking energy: -180.119 Base-Backbone interact. energy: -0.633 local terms energy: -181.300654 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -38.454 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -54.870 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: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -546.038900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.038900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.038900 (E_RNA) where: Base-Base interactions energy: -383.358 where: short stacking energy: -143.214 Base-Backbone interact. energy: 1.343 local terms energy: -164.023794 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -42.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -508.399892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.399892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.399892 (E_RNA) where: Base-Base interactions energy: -348.058 where: short stacking energy: -144.437 Base-Backbone interact. energy: -0.566 local terms energy: -159.776254 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -35.492 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: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -499.533032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.533032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.533032 (E_RNA) where: Base-Base interactions energy: -332.028 where: short stacking energy: -150.812 Base-Backbone interact. energy: -0.656 local terms energy: -166.849065 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -44.381 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: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -448.886395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.886395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.886395 (E_RNA) where: Base-Base interactions energy: -297.181 where: short stacking energy: -125.630 Base-Backbone interact. energy: -0.543 local terms energy: -151.161986 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -466.562488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.562488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.562488 (E_RNA) where: Base-Base interactions energy: -316.601 where: short stacking energy: -121.144 Base-Backbone interact. energy: -0.228 local terms energy: -149.732800 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -396.551888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.551888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.551888 (E_RNA) where: Base-Base interactions energy: -265.268 where: short stacking energy: -98.213 Base-Backbone interact. energy: -0.244 local terms energy: -131.244696 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -20.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -326.099129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.099129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.099129 (E_RNA) where: Base-Base interactions energy: -192.384 where: short stacking energy: -86.151 Base-Backbone interact. energy: 0.250 local terms energy: -133.965450 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -22.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -179.647451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.647451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.647451 (E_RNA) where: Base-Base interactions energy: -78.462 where: short stacking energy: -54.717 Base-Backbone interact. energy: 2.935 local terms energy: -104.120419 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -2.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -160.445229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.445229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.445229 (E_RNA) where: Base-Base interactions energy: -50.220 where: short stacking energy: -40.243 Base-Backbone interact. energy: -1.120 local terms energy: -109.104767 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: 1.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -573.727956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.727956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.727956 (E_RNA) where: Base-Base interactions energy: -405.160 where: short stacking energy: -163.774 Base-Backbone interact. energy: -0.217 local terms energy: -168.350861 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -45.077 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: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -554.275626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.275626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.275626 (E_RNA) where: Base-Base interactions energy: -376.075 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.085 local terms energy: -178.456304 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -53.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -533.395445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.395445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.395445 (E_RNA) where: Base-Base interactions energy: -370.050 where: short stacking energy: -157.776 Base-Backbone interact. energy: -0.147 local terms energy: -163.198487 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -502.748287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.748287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.748287 (E_RNA) where: Base-Base interactions energy: -346.849 where: short stacking energy: -126.096 Base-Backbone interact. energy: 1.211 local terms energy: -157.110422 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -20.453 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: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -466.445539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.445539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.445539 (E_RNA) where: Base-Base interactions energy: -326.903 where: short stacking energy: -127.986 Base-Backbone interact. energy: -1.014 local terms energy: -138.529246 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -34.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -453.471770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.471770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.471770 (E_RNA) where: Base-Base interactions energy: -294.873 where: short stacking energy: -121.549 Base-Backbone interact. energy: -0.743 local terms energy: -157.855805 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -37.796 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: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -447.100208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.100208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.100208 (E_RNA) where: Base-Base interactions energy: -297.798 where: short stacking energy: -126.803 Base-Backbone interact. energy: -0.269 local terms energy: -149.032670 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -295.293721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.293721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.293721 (E_RNA) where: Base-Base interactions energy: -187.188 where: short stacking energy: -85.940 Base-Backbone interact. energy: -0.268 local terms energy: -107.837830 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -18.098 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: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -162.466882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.466882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.466882 (E_RNA) where: Base-Base interactions energy: -67.805 where: short stacking energy: -50.234 Base-Backbone interact. energy: -1.528 local terms energy: -93.133311 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -5.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -158.626425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.626425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.626425 (E_RNA) where: Base-Base interactions energy: -56.305 where: short stacking energy: -36.504 Base-Backbone interact. energy: -1.214 local terms energy: -101.107844 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: 5.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -565.536674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.536674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.536674 (E_RNA) where: Base-Base interactions energy: -391.745 where: short stacking energy: -155.304 Base-Backbone interact. energy: -0.532 local terms energy: -173.259191 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -533.413898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.413898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.413898 (E_RNA) where: Base-Base interactions energy: -366.368 where: short stacking energy: -159.277 Base-Backbone interact. energy: 2.772 local terms energy: -169.817582 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -553.098035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.098035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.098035 (E_RNA) where: Base-Base interactions energy: -385.552 where: short stacking energy: -160.802 Base-Backbone interact. energy: -0.337 local terms energy: -167.208997 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -51.078 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: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -544.501395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.501395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.501395 (E_RNA) where: Base-Base interactions energy: -384.863 where: short stacking energy: -153.332 Base-Backbone interact. energy: 1.680 local terms energy: -161.319011 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -36.543 flat angles C4'-P-C4' energy: -39.558 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -491.212212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.212212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.212212 (E_RNA) where: Base-Base interactions energy: -329.930 where: short stacking energy: -124.881 Base-Backbone interact. energy: -1.262 local terms energy: -160.019726 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -24.136 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: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -444.471230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.471230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.471230 (E_RNA) where: Base-Base interactions energy: -288.170 where: short stacking energy: -121.413 Base-Backbone interact. energy: -0.180 local terms energy: -156.120797 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -31.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -423.022310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.022310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.022310 (E_RNA) where: Base-Base interactions energy: -290.658 where: short stacking energy: -111.973 Base-Backbone interact. energy: -0.900 local terms energy: -131.464482 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -26.890 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: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -169.625717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.625717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.625717 (E_RNA) where: Base-Base interactions energy: -68.675 where: short stacking energy: -52.524 Base-Backbone interact. energy: 2.343 local terms energy: -105.290875 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -7.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.998 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -242.922512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.922512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.922512 (E_RNA) where: Base-Base interactions energy: -152.920 where: short stacking energy: -60.236 Base-Backbone interact. energy: -0.658 local terms energy: -89.344292 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: 2.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -152.985836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.985836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.985836 (E_RNA) where: Base-Base interactions energy: -65.740 where: short stacking energy: -24.132 Base-Backbone interact. energy: 0.240 local terms energy: -87.485193 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: 7.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -565.502698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.502698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.502698 (E_RNA) where: Base-Base interactions energy: -392.075 where: short stacking energy: -164.790 Base-Backbone interact. energy: -0.356 local terms energy: -173.072215 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -550.063752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.063752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.063752 (E_RNA) where: Base-Base interactions energy: -379.829 where: short stacking energy: -150.085 Base-Backbone interact. energy: -0.263 local terms energy: -169.971429 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -39.095 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -534.373343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.373343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.373343 (E_RNA) where: Base-Base interactions energy: -361.612 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.305 local terms energy: -172.456786 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -505.524456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.524456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.524456 (E_RNA) where: Base-Base interactions energy: -352.972 where: short stacking energy: -142.298 Base-Backbone interact. energy: -0.844 local terms energy: -151.708314 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -511.249201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.249201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.249201 (E_RNA) where: Base-Base interactions energy: -357.454 where: short stacking energy: -135.140 Base-Backbone interact. energy: -2.092 local terms energy: -151.702607 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -15.438 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: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -457.743286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.743286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.743286 (E_RNA) where: Base-Base interactions energy: -297.758 where: short stacking energy: -137.744 Base-Backbone interact. energy: -0.080 local terms energy: -159.905253 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -43.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -441.654477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.654477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.654477 (E_RNA) where: Base-Base interactions energy: -291.396 where: short stacking energy: -129.635 Base-Backbone interact. energy: -0.427 local terms energy: -149.831304 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -173.440279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.440279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.440279 (E_RNA) where: Base-Base interactions energy: -80.587 where: short stacking energy: -52.227 Base-Backbone interact. energy: -0.791 local terms energy: -94.186349 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: 2.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -231.954625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.954625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.954625 (E_RNA) where: Base-Base interactions energy: -127.689 where: short stacking energy: -77.148 Base-Backbone interact. energy: -0.328 local terms energy: -103.937734 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -6.161 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: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -135.183461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.183461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.183461 (E_RNA) where: Base-Base interactions energy: -35.023 where: short stacking energy: -32.100 Base-Backbone interact. energy: 3.470 local terms energy: -104.390819 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: 7.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -552.534041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.534041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.534041 (E_RNA) where: Base-Base interactions energy: -390.058 where: short stacking energy: -160.822 Base-Backbone interact. energy: 0.573 local terms energy: -163.048963 where: bonds (distance) C4'-P energy: -33.654 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -18.817 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: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -544.867704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.867704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.867704 (E_RNA) where: Base-Base interactions energy: -374.368 where: short stacking energy: -157.566 Base-Backbone interact. energy: -0.206 local terms energy: -170.293559 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -44.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -546.984384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.984384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.984384 (E_RNA) where: Base-Base interactions energy: -373.769 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.066 local terms energy: -173.149833 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -509.046936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.046936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.046936 (E_RNA) where: Base-Base interactions energy: -351.741 where: short stacking energy: -150.359 Base-Backbone interact. energy: -1.547 local terms energy: -155.759301 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -496.113226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.113226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.113226 (E_RNA) where: Base-Base interactions energy: -340.114 where: short stacking energy: -138.561 Base-Backbone interact. energy: 1.808 local terms energy: -157.806833 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -447.872398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.872398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.872398 (E_RNA) where: Base-Base interactions energy: -299.472 where: short stacking energy: -121.117 Base-Backbone interact. energy: 0.771 local terms energy: -149.171119 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -408.729805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.729805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.729805 (E_RNA) where: Base-Base interactions energy: -271.877 where: short stacking energy: -124.190 Base-Backbone interact. energy: 2.175 local terms energy: -139.026924 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -36.165 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: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -241.519458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.519458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.519458 (E_RNA) where: Base-Base interactions energy: -123.214 where: short stacking energy: -78.925 Base-Backbone interact. energy: -0.686 local terms energy: -117.619700 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -18.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -155.940799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.940799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.940799 (E_RNA) where: Base-Base interactions energy: -38.803 where: short stacking energy: -31.512 Base-Backbone interact. energy: 1.753 local terms energy: -118.890433 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -0.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -146.164908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.164908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.164908 (E_RNA) where: Base-Base interactions energy: -46.193 where: short stacking energy: -39.604 Base-Backbone interact. energy: 1.553 local terms energy: -101.525107 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: 2.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -552.412711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.412711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.412711 (E_RNA) where: Base-Base interactions energy: -384.768 where: short stacking energy: -156.722 Base-Backbone interact. energy: -0.845 local terms energy: -166.799692 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -527.881933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.881933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.881933 (E_RNA) where: Base-Base interactions energy: -371.176 where: short stacking energy: -152.917 Base-Backbone interact. energy: 1.660 local terms energy: -158.365762 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -522.103562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.103562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.103562 (E_RNA) where: Base-Base interactions energy: -349.762 where: short stacking energy: -152.320 Base-Backbone interact. energy: -0.222 local terms energy: -172.119174 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -500.858206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.858206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.858206 (E_RNA) where: Base-Base interactions energy: -351.085 where: short stacking energy: -129.280 Base-Backbone interact. energy: -0.064 local terms energy: -149.709558 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -30.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -477.451917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.451917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.451917 (E_RNA) where: Base-Base interactions energy: -330.988 where: short stacking energy: -140.125 Base-Backbone interact. energy: -0.687 local terms energy: -145.776139 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -32.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -459.127209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.127209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.127209 (E_RNA) where: Base-Base interactions energy: -297.959 where: short stacking energy: -114.440 Base-Backbone interact. energy: 0.124 local terms energy: -161.292811 where: bonds (distance) C4'-P energy: -35.109 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -35.879 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: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -440.269151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.269151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.269151 (E_RNA) where: Base-Base interactions energy: -279.376 where: short stacking energy: -133.489 Base-Backbone interact. energy: -1.501 local terms energy: -159.392694 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -165.512919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.512919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.512919 (E_RNA) where: Base-Base interactions energy: -59.407 where: short stacking energy: -47.296 Base-Backbone interact. energy: 1.920 local terms energy: -108.026471 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: 0.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -178.867730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.867730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.867730 (E_RNA) where: Base-Base interactions energy: -70.718 where: short stacking energy: -49.717 Base-Backbone interact. energy: -0.923 local terms energy: -108.007634 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: 1.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -168.765801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.765801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.765801 (E_RNA) where: Base-Base interactions energy: -73.150 where: short stacking energy: -46.895 Base-Backbone interact. energy: -0.553 local terms energy: -95.062460 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: 4.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -570.214942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.214942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.214942 (E_RNA) where: Base-Base interactions energy: -389.813 where: short stacking energy: -156.682 Base-Backbone interact. energy: 0.422 local terms energy: -180.823761 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -554.138503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.138503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.138503 (E_RNA) where: Base-Base interactions energy: -377.979 where: short stacking energy: -163.893 Base-Backbone interact. energy: -0.046 local terms energy: -176.113287 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -534.367765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.367765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.367765 (E_RNA) where: Base-Base interactions energy: -380.420 where: short stacking energy: -157.896 Base-Backbone interact. energy: -0.478 local terms energy: -153.469872 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -43.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -462.052116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.052116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.052116 (E_RNA) where: Base-Base interactions energy: -320.015 where: short stacking energy: -121.380 Base-Backbone interact. energy: -0.199 local terms energy: -141.838725 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -30.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -499.484937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.484937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.484937 (E_RNA) where: Base-Base interactions energy: -343.485 where: short stacking energy: -140.559 Base-Backbone interact. energy: -0.236 local terms energy: -155.763860 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -16.347 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: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -447.632522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.632522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.632522 (E_RNA) where: Base-Base interactions energy: -304.651 where: short stacking energy: -128.099 Base-Backbone interact. energy: -0.802 local terms energy: -142.179667 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -35.424 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: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -421.669667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.669667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.669667 (E_RNA) where: Base-Base interactions energy: -278.270 where: short stacking energy: -124.767 Base-Backbone interact. energy: -0.178 local terms energy: -143.222340 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -27.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -157.008712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.008712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.008712 (E_RNA) where: Base-Base interactions energy: -63.813 where: short stacking energy: -53.275 Base-Backbone interact. energy: -0.455 local terms energy: -93.311931 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -10.248 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: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -166.721704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.721704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.721704 (E_RNA) where: Base-Base interactions energy: -67.577 where: short stacking energy: -60.046 Base-Backbone interact. energy: -0.388 local terms energy: -98.756840 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -6.016 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: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -148.925300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.925300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.925300 (E_RNA) where: Base-Base interactions energy: -42.655 where: short stacking energy: -43.475 Base-Backbone interact. energy: -0.297 local terms energy: -105.973817 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -0.044 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: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -578.272702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.272702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.272702 (E_RNA) where: Base-Base interactions energy: -391.673 where: short stacking energy: -175.571 Base-Backbone interact. energy: -0.015 local terms energy: -186.584911 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -34.232 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -553.146427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.146427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.146427 (E_RNA) where: Base-Base interactions energy: -381.664 where: short stacking energy: -151.487 Base-Backbone interact. energy: 1.239 local terms energy: -172.721366 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -45.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -525.207100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.207100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.207100 (E_RNA) where: Base-Base interactions energy: -363.705 where: short stacking energy: -145.862 Base-Backbone interact. energy: -0.392 local terms energy: -161.109756 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -18.670 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: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -479.365119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.365119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.365119 (E_RNA) where: Base-Base interactions energy: -324.876 where: short stacking energy: -138.555 Base-Backbone interact. energy: -0.162 local terms energy: -154.327067 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -509.191033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.191033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.191033 (E_RNA) where: Base-Base interactions energy: -364.421 where: short stacking energy: -134.397 Base-Backbone interact. energy: 0.285 local terms energy: -145.054211 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -462.652388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.652388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.652388 (E_RNA) where: Base-Base interactions energy: -315.249 where: short stacking energy: -132.787 Base-Backbone interact. energy: -0.413 local terms energy: -146.990562 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -437.654787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.654787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.654787 (E_RNA) where: Base-Base interactions energy: -285.747 where: short stacking energy: -133.026 Base-Backbone interact. energy: -0.331 local terms energy: -151.576611 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -34.228 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: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -166.059696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.059696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.059696 (E_RNA) where: Base-Base interactions energy: -54.609 where: short stacking energy: -48.253 Base-Backbone interact. energy: -0.397 local terms energy: -111.053442 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -6.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -166.503220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.503220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.503220 (E_RNA) where: Base-Base interactions energy: -61.138 where: short stacking energy: -54.279 Base-Backbone interact. energy: -0.876 local terms energy: -104.489898 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -23.715 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: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -161.003799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.003799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.003799 (E_RNA) where: Base-Base interactions energy: -69.630 where: short stacking energy: -44.469 Base-Backbone interact. energy: -1.443 local terms energy: -89.930964 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: 17.254 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: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -558.480596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.480596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.480596 (E_RNA) where: Base-Base interactions energy: -373.901 where: short stacking energy: -167.373 Base-Backbone interact. energy: -0.454 local terms energy: -184.125637 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -542.019066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.019066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.019066 (E_RNA) where: Base-Base interactions energy: -373.761 where: short stacking energy: -145.308 Base-Backbone interact. energy: -0.164 local terms energy: -168.093902 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -545.705961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.705961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.705961 (E_RNA) where: Base-Base interactions energy: -378.682 where: short stacking energy: -158.242 Base-Backbone interact. energy: 0.269 local terms energy: -167.292728 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -518.924715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.924715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.924715 (E_RNA) where: Base-Base interactions energy: -364.507 where: short stacking energy: -146.375 Base-Backbone interact. energy: -0.747 local terms energy: -153.670751 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -470.594285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.594285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.594285 (E_RNA) where: Base-Base interactions energy: -326.859 where: short stacking energy: -137.483 Base-Backbone interact. energy: -0.658 local terms energy: -143.078054 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -33.499 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: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -431.692335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.692335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.692335 (E_RNA) where: Base-Base interactions energy: -273.042 where: short stacking energy: -114.470 Base-Backbone interact. energy: -0.141 local terms energy: -158.509310 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -26.483 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: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -425.841705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.841705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.841705 (E_RNA) where: Base-Base interactions energy: -276.602 where: short stacking energy: -121.540 Base-Backbone interact. energy: 0.763 local terms energy: -150.003164 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -22.537 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: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -171.483058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.483058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.483058 (E_RNA) where: Base-Base interactions energy: -73.539 where: short stacking energy: -45.365 Base-Backbone interact. energy: -1.598 local terms energy: -96.345924 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: 4.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -162.990314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.990314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.990314 (E_RNA) where: Base-Base interactions energy: -57.647 where: short stacking energy: -46.629 Base-Backbone interact. energy: 0.530 local terms energy: -105.873130 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: 1.772 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: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -150.991358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.991358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.991358 (E_RNA) where: Base-Base interactions energy: -40.133 where: short stacking energy: -39.701 Base-Backbone interact. energy: -0.459 local terms energy: -110.399419 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -1.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -570.684902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.684902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.684902 (E_RNA) where: Base-Base interactions energy: -396.291 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.422 local terms energy: -173.971062 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -565.874115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.874115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.874115 (E_RNA) where: Base-Base interactions energy: -389.860 where: short stacking energy: -177.069 Base-Backbone interact. energy: -0.012 local terms energy: -176.002555 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -51.934 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: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -537.450197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.450197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.450197 (E_RNA) where: Base-Base interactions energy: -374.215 where: short stacking energy: -152.948 Base-Backbone interact. energy: -1.540 local terms energy: -161.695293 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -515.751248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.751248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.751248 (E_RNA) where: Base-Base interactions energy: -368.185 where: short stacking energy: -149.555 Base-Backbone interact. energy: 0.064 local terms energy: -147.629775 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -38.364 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -462.039491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.039491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.039491 (E_RNA) where: Base-Base interactions energy: -301.399 where: short stacking energy: -121.242 Base-Backbone interact. energy: -1.655 local terms energy: -158.985098 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -32.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -425.144255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.144255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.144255 (E_RNA) where: Base-Base interactions energy: -282.716 where: short stacking energy: -131.443 Base-Backbone interact. energy: -0.443 local terms energy: -141.984558 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -35.844 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: 350 Temperature: 1.200000 Total energy: -444.746113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.746113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.746113 (E_RNA) where: Base-Base interactions energy: -307.110 where: short stacking energy: -132.589 Base-Backbone interact. energy: -0.357 local terms energy: -137.279259 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -37.038 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: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -161.228265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.228265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.228265 (E_RNA) where: Base-Base interactions energy: -55.899 where: short stacking energy: -37.640 Base-Backbone interact. energy: -0.242 local terms energy: -105.187860 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -1.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -152.542569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.542569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.542569 (E_RNA) where: Base-Base interactions energy: -53.936 where: short stacking energy: -41.475 Base-Backbone interact. energy: 0.107 local terms energy: -98.713608 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -34.858 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -20.182 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: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -146.838787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.838787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.838787 (E_RNA) where: Base-Base interactions energy: -47.222 where: short stacking energy: -46.511 Base-Backbone interact. energy: -1.548 local terms energy: -98.069126 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: 3.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -564.401849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.401849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.401849 (E_RNA) where: Base-Base interactions energy: -388.509 where: short stacking energy: -155.575 Base-Backbone interact. energy: -0.595 local terms energy: -175.298289 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -544.056690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.056690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.056690 (E_RNA) where: Base-Base interactions energy: -376.087 where: short stacking energy: -147.540 Base-Backbone interact. energy: 0.095 local terms energy: -168.064531 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -542.177384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.177384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.177384 (E_RNA) where: Base-Base interactions energy: -366.242 where: short stacking energy: -167.554 Base-Backbone interact. energy: -0.019 local terms energy: -175.916559 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -53.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -524.697897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.697897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.697897 (E_RNA) where: Base-Base interactions energy: -369.741 where: short stacking energy: -148.220 Base-Backbone interact. energy: -0.757 local terms energy: -154.199803 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -41.700 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: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -489.263767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.263767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.263767 (E_RNA) where: Base-Base interactions energy: -323.937 where: short stacking energy: -128.661 Base-Backbone interact. energy: -0.012 local terms energy: -166.620114 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -422.279860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.279860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.279860 (E_RNA) where: Base-Base interactions energy: -273.989 where: short stacking energy: -120.779 Base-Backbone interact. energy: -0.514 local terms energy: -147.776850 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -33.265 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: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -379.348016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.348016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.348016 (E_RNA) where: Base-Base interactions energy: -246.550 where: short stacking energy: -107.578 Base-Backbone interact. energy: -0.914 local terms energy: -131.883521 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -27.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -182.187904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.187904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.187904 (E_RNA) where: Base-Base interactions energy: -89.588 where: short stacking energy: -48.069 Base-Backbone interact. energy: -2.227 local terms energy: -90.373734 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -7.419 tors. eta vs tors. theta energy: 8.703 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: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -163.750711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.750711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.750711 (E_RNA) where: Base-Base interactions energy: -69.018 where: short stacking energy: -59.515 Base-Backbone interact. energy: -0.281 local terms energy: -94.452309 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -2.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -147.604803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.604803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.604803 (E_RNA) where: Base-Base interactions energy: -52.184 where: short stacking energy: -33.133 Base-Backbone interact. energy: 0.797 local terms energy: -96.217633 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -18.218 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: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -575.046144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.046144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.046144 (E_RNA) where: Base-Base interactions energy: -405.281 where: short stacking energy: -173.595 Base-Backbone interact. energy: -0.272 local terms energy: -169.492861 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -48.375 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: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -562.378931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.378931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.378931 (E_RNA) where: Base-Base interactions energy: -397.763 where: short stacking energy: -155.311 Base-Backbone interact. energy: -0.350 local terms energy: -164.265322 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -521.389341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.389341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.389341 (E_RNA) where: Base-Base interactions energy: -345.607 where: short stacking energy: -155.911 Base-Backbone interact. energy: -0.159 local terms energy: -175.623345 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -497.269225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.269225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.269225 (E_RNA) where: Base-Base interactions energy: -340.678 where: short stacking energy: -140.732 Base-Backbone interact. energy: -0.771 local terms energy: -155.820004 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -43.936 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: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -444.974997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.974997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.974997 (E_RNA) where: Base-Base interactions energy: -300.178 where: short stacking energy: -119.475 Base-Backbone interact. energy: -0.112 local terms energy: -144.684773 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -37.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -489.336896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.336896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.336896 (E_RNA) where: Base-Base interactions energy: -335.595 where: short stacking energy: -141.981 Base-Backbone interact. energy: -0.470 local terms energy: -153.271924 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -19.958 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: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -410.884065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.884065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.884065 (E_RNA) where: Base-Base interactions energy: -261.040 where: short stacking energy: -116.984 Base-Backbone interact. energy: -1.099 local terms energy: -148.744965 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -32.143 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: 352 Temperature: 1.250000 Total energy: -210.728642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.728642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.728642 (E_RNA) where: Base-Base interactions energy: -104.335 where: short stacking energy: -71.335 Base-Backbone interact. energy: -0.881 local terms energy: -105.512059 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -20.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -156.376112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.376112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.376112 (E_RNA) where: Base-Base interactions energy: -57.440 where: short stacking energy: -51.631 Base-Backbone interact. energy: 1.305 local terms energy: -100.241042 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -2.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -151.654258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.654258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.654258 (E_RNA) where: Base-Base interactions energy: -61.710 where: short stacking energy: -42.521 Base-Backbone interact. energy: -0.627 local terms energy: -89.317279 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: 1.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -567.188143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.188143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.188143 (E_RNA) where: Base-Base interactions energy: -395.905 where: short stacking energy: -159.751 Base-Backbone interact. energy: 0.123 local terms energy: -171.406035 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -49.847 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: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -553.284357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.284357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.284357 (E_RNA) where: Base-Base interactions energy: -396.121 where: short stacking energy: -149.291 Base-Backbone interact. energy: 0.047 local terms energy: -157.210554 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -43.725 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: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -519.947125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.947125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.947125 (E_RNA) where: Base-Base interactions energy: -344.193 where: short stacking energy: -146.377 Base-Backbone interact. energy: -2.569 local terms energy: -173.185296 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -44.283 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: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -515.050228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.050228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.050228 (E_RNA) where: Base-Base interactions energy: -344.478 where: short stacking energy: -154.079 Base-Backbone interact. energy: 1.027 local terms energy: -171.598903 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -47.046 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: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -498.850940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.850940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.850940 (E_RNA) where: Base-Base interactions energy: -352.376 where: short stacking energy: -147.967 Base-Backbone interact. energy: 1.409 local terms energy: -147.883600 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -496.668742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.668742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.668742 (E_RNA) where: Base-Base interactions energy: -332.731 where: short stacking energy: -131.722 Base-Backbone interact. energy: -3.241 local terms energy: -161.004958 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -379.108743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.108743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.108743 (E_RNA) where: Base-Base interactions energy: -245.091 where: short stacking energy: -112.603 Base-Backbone interact. energy: -0.628 local terms energy: -133.389848 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -27.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -209.694631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.694631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.694631 (E_RNA) where: Base-Base interactions energy: -102.601 where: short stacking energy: -54.070 Base-Backbone interact. energy: 0.186 local terms energy: -107.279196 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -5.566 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: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -166.045092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.045092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.045092 (E_RNA) where: Base-Base interactions energy: -61.883 where: short stacking energy: -59.130 Base-Backbone interact. energy: -1.106 local terms energy: -103.055895 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -6.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -143.076556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.076556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.076556 (E_RNA) where: Base-Base interactions energy: -56.232 where: short stacking energy: -49.560 Base-Backbone interact. energy: -0.423 local terms energy: -86.421465 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: 2.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -570.518354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.518354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.518354 (E_RNA) where: Base-Base interactions energy: -386.994 where: short stacking energy: -158.333 Base-Backbone interact. energy: -1.315 local terms energy: -182.208597 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -541.348047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.348047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.348047 (E_RNA) where: Base-Base interactions energy: -366.561 where: short stacking energy: -160.028 Base-Backbone interact. energy: -0.144 local terms energy: -174.643253 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -37.085 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -534.079847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.079847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.079847 (E_RNA) where: Base-Base interactions energy: -357.137 where: short stacking energy: -153.590 Base-Backbone interact. energy: -1.317 local terms energy: -175.625640 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -530.875154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.875154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.875154 (E_RNA) where: Base-Base interactions energy: -356.236 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.784 local terms energy: -173.854389 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -523.550967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.550967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.550967 (E_RNA) where: Base-Base interactions energy: -355.944 where: short stacking energy: -149.977 Base-Backbone interact. energy: -0.724 local terms energy: -167.182074 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -429.325054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.325054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.325054 (E_RNA) where: Base-Base interactions energy: -294.719 where: short stacking energy: -115.022 Base-Backbone interact. energy: 1.561 local terms energy: -136.166305 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -26.039 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: 354 Temperature: 1.200000 Total energy: -397.510360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.510360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.510360 (E_RNA) where: Base-Base interactions energy: -258.064 where: short stacking energy: -117.064 Base-Backbone interact. energy: -0.204 local terms energy: -139.264966 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -29.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -166.475506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.475506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.475506 (E_RNA) where: Base-Base interactions energy: -81.688 where: short stacking energy: -44.452 Base-Backbone interact. energy: -1.108 local terms energy: -83.679420 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -0.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -145.081764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.081764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.081764 (E_RNA) where: Base-Base interactions energy: -49.072 where: short stacking energy: -42.551 Base-Backbone interact. energy: -0.308 local terms energy: -101.315062 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: 0.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.613 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -148.891718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.891718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.891718 (E_RNA) where: Base-Base interactions energy: -61.149 where: short stacking energy: -36.316 Base-Backbone interact. energy: -0.931 local terms energy: -86.812387 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: 3.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -541.636683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.636683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.636683 (E_RNA) where: Base-Base interactions energy: -369.998 where: short stacking energy: -154.861 Base-Backbone interact. energy: -0.259 local terms energy: -171.378996 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -549.179985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.179985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.179985 (E_RNA) where: Base-Base interactions energy: -370.949 where: short stacking energy: -147.082 Base-Backbone interact. energy: -0.026 local terms energy: -178.205211 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -533.418888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.418888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.418888 (E_RNA) where: Base-Base interactions energy: -366.298 where: short stacking energy: -147.598 Base-Backbone interact. energy: -0.197 local terms energy: -166.924023 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -520.515030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.515030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.515030 (E_RNA) where: Base-Base interactions energy: -370.559 where: short stacking energy: -148.489 Base-Backbone interact. energy: 0.636 local terms energy: -150.591997 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -512.560480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.560480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.560480 (E_RNA) where: Base-Base interactions energy: -355.923 where: short stacking energy: -148.221 Base-Backbone interact. energy: -0.421 local terms energy: -156.216738 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -403.949128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.949128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.949128 (E_RNA) where: Base-Base interactions energy: -265.149 where: short stacking energy: -114.494 Base-Backbone interact. energy: -0.241 local terms energy: -138.559734 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -25.371 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: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -379.403424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.403424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.403424 (E_RNA) where: Base-Base interactions energy: -259.259 where: short stacking energy: -108.712 Base-Backbone interact. energy: -0.296 local terms energy: -119.849038 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -26.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -164.303266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.303266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.303266 (E_RNA) where: Base-Base interactions energy: -63.169 where: short stacking energy: -43.471 Base-Backbone interact. energy: -0.092 local terms energy: -101.042046 where: bonds (distance) C4'-P energy: -37.418 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -12.875 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: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -164.938840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.938840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.938840 (E_RNA) where: Base-Base interactions energy: -56.368 where: short stacking energy: -40.710 Base-Backbone interact. energy: -0.445 local terms energy: -108.126103 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -0.521 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: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -147.656596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.656596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.656596 (E_RNA) where: Base-Base interactions energy: -51.402 where: short stacking energy: -37.856 Base-Backbone interact. energy: -1.093 local terms energy: -95.161392 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: 3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -566.036284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.036284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.036284 (E_RNA) where: Base-Base interactions energy: -386.919 where: short stacking energy: -163.647 Base-Backbone interact. energy: 0.747 local terms energy: -179.863480 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -544.025826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.025826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.025826 (E_RNA) where: Base-Base interactions energy: -364.093 where: short stacking energy: -150.975 Base-Backbone interact. energy: 1.201 local terms energy: -181.134036 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -532.318126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.318126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.318126 (E_RNA) where: Base-Base interactions energy: -363.730 where: short stacking energy: -151.375 Base-Backbone interact. energy: -0.879 local terms energy: -168.917243 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -40.625 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -523.725276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.725276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.725276 (E_RNA) where: Base-Base interactions energy: -355.863 where: short stacking energy: -145.680 Base-Backbone interact. energy: -0.501 local terms energy: -167.360995 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -45.187 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: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -499.879610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.879610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.879610 (E_RNA) where: Base-Base interactions energy: -335.749 where: short stacking energy: -144.146 Base-Backbone interact. energy: -0.057 local terms energy: -164.074200 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -441.693605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.693605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.693605 (E_RNA) where: Base-Base interactions energy: -296.117 where: short stacking energy: -126.242 Base-Backbone interact. energy: -0.488 local terms energy: -145.088649 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -37.070 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: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -393.036587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.036587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.036587 (E_RNA) where: Base-Base interactions energy: -263.243 where: short stacking energy: -112.820 Base-Backbone interact. energy: -1.670 local terms energy: -128.123575 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -26.812 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: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -170.220216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.220216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.220216 (E_RNA) where: Base-Base interactions energy: -57.314 where: short stacking energy: -52.770 Base-Backbone interact. energy: -0.524 local terms energy: -112.408721 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -8.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -151.356148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.356148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.356148 (E_RNA) where: Base-Base interactions energy: -48.249 where: short stacking energy: -42.837 Base-Backbone interact. energy: -0.705 local terms energy: -102.402739 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: 1.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -156.008471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.008471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.008471 (E_RNA) where: Base-Base interactions energy: -64.657 where: short stacking energy: -53.227 Base-Backbone interact. energy: -0.380 local terms energy: -90.971896 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -0.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -549.603274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.603274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.603274 (E_RNA) where: Base-Base interactions energy: -375.917 where: short stacking energy: -160.497 Base-Backbone interact. energy: -0.352 local terms energy: -173.334193 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -45.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -559.979542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.979542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.979542 (E_RNA) where: Base-Base interactions energy: -389.848 where: short stacking energy: -157.910 Base-Backbone interact. energy: -0.177 local terms energy: -169.954748 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -44.235 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: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -550.312992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.312992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.312992 (E_RNA) where: Base-Base interactions energy: -364.434 where: short stacking energy: -161.619 Base-Backbone interact. energy: -0.583 local terms energy: -185.296153 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -52.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -490.658088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.658088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.658088 (E_RNA) where: Base-Base interactions energy: -313.694 where: short stacking energy: -134.293 Base-Backbone interact. energy: -1.324 local terms energy: -175.641006 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -37.158 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -481.462648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.462648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.462648 (E_RNA) where: Base-Base interactions energy: -333.798 where: short stacking energy: -139.883 Base-Backbone interact. energy: -0.219 local terms energy: -147.481314 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -466.478780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.478780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.478780 (E_RNA) where: Base-Base interactions energy: -309.838 where: short stacking energy: -131.387 Base-Backbone interact. energy: 0.137 local terms energy: -157.653879 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -21.418 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: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -401.796338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.796338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.796338 (E_RNA) where: Base-Base interactions energy: -256.634 where: short stacking energy: -115.540 Base-Backbone interact. energy: -0.584 local terms energy: -144.864910 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -28.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -176.572270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.572270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.572270 (E_RNA) where: Base-Base interactions energy: -62.044 where: short stacking energy: -61.544 Base-Backbone interact. energy: -2.068 local terms energy: -112.460741 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -1.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -165.039693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.039693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.039693 (E_RNA) where: Base-Base interactions energy: -60.461 where: short stacking energy: -53.444 Base-Backbone interact. energy: 2.580 local terms energy: -107.159411 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -12.248 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: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -160.126274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.126274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.126274 (E_RNA) where: Base-Base interactions energy: -63.527 where: short stacking energy: -49.864 Base-Backbone interact. energy: -1.532 local terms energy: -95.067327 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -13.047 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: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -565.959270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.959270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.959270 (E_RNA) where: Base-Base interactions energy: -378.260 where: short stacking energy: -155.929 Base-Backbone interact. energy: -0.105 local terms energy: -187.594841 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -544.351123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.351123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.351123 (E_RNA) where: Base-Base interactions energy: -366.412 where: short stacking energy: -147.267 Base-Backbone interact. energy: -0.118 local terms energy: -177.821226 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -46.621 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: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -544.414266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.414266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.414266 (E_RNA) where: Base-Base interactions energy: -379.406 where: short stacking energy: -155.983 Base-Backbone interact. energy: -0.209 local terms energy: -164.799233 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -514.359221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.359221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.359221 (E_RNA) where: Base-Base interactions energy: -348.051 where: short stacking energy: -149.176 Base-Backbone interact. energy: -0.342 local terms energy: -165.966904 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -492.660062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.660062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.660062 (E_RNA) where: Base-Base interactions energy: -323.908 where: short stacking energy: -146.051 Base-Backbone interact. energy: -0.597 local terms energy: -168.282130 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -413.917620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.917620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.917620 (E_RNA) where: Base-Base interactions energy: -269.372 where: short stacking energy: -112.103 Base-Backbone interact. energy: 0.397 local terms energy: -144.942720 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -30.623 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: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -381.305744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.305744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.305744 (E_RNA) where: Base-Base interactions energy: -248.444 where: short stacking energy: -106.523 Base-Backbone interact. energy: -0.032 local terms energy: -133.852166 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -37.018 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -22.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -179.305552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.305552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.305552 (E_RNA) where: Base-Base interactions energy: -69.154 where: short stacking energy: -54.185 Base-Backbone interact. energy: -0.150 local terms energy: -110.001117 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -1.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -176.464337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.464337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.464337 (E_RNA) where: Base-Base interactions energy: -66.226 where: short stacking energy: -40.018 Base-Backbone interact. energy: 0.752 local terms energy: -110.989959 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: 3.916 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: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -143.915909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.915909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.915909 (E_RNA) where: Base-Base interactions energy: -49.238 where: short stacking energy: -29.428 Base-Backbone interact. energy: -1.403 local terms energy: -93.274358 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: 13.387 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: 359 Temperature: 0.900000 Total energy: -564.911535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.911535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.911535 (E_RNA) where: Base-Base interactions energy: -388.455 where: short stacking energy: -160.520 Base-Backbone interact. energy: -0.149 local terms energy: -176.308317 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -37.821 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -548.401940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.401940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.401940 (E_RNA) where: Base-Base interactions energy: -389.732 where: short stacking energy: -163.474 Base-Backbone interact. energy: -0.207 local terms energy: -158.462995 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -42.097 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: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -517.235934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.235934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.235934 (E_RNA) where: Base-Base interactions energy: -347.950 where: short stacking energy: -145.294 Base-Backbone interact. energy: -0.090 local terms energy: -169.196603 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -38.903 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: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -508.075136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.075136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.075136 (E_RNA) where: Base-Base interactions energy: -340.018 where: short stacking energy: -151.036 Base-Backbone interact. energy: -0.519 local terms energy: -167.537709 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -494.661332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.661332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.661332 (E_RNA) where: Base-Base interactions energy: -328.364 where: short stacking energy: -143.945 Base-Backbone interact. energy: -1.360 local terms energy: -164.937684 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -437.921714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.921714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.921714 (E_RNA) where: Base-Base interactions energy: -283.053 where: short stacking energy: -121.112 Base-Backbone interact. energy: -0.251 local terms energy: -154.618419 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -34.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -371.222689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.222689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.222689 (E_RNA) where: Base-Base interactions energy: -248.041 where: short stacking energy: -104.475 Base-Backbone interact. energy: -0.453 local terms energy: -123.189756 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -24.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -207.839743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.839743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.839743 (E_RNA) where: Base-Base interactions energy: -98.465 where: short stacking energy: -57.709 Base-Backbone interact. energy: -0.768 local terms energy: -108.606934 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -14.319 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: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -172.951813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.951813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.951813 (E_RNA) where: Base-Base interactions energy: -75.162 where: short stacking energy: -42.902 Base-Backbone interact. energy: -0.639 local terms energy: -97.151110 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: 5.061 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: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -155.870413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.870413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.870413 (E_RNA) where: Base-Base interactions energy: -61.943 where: short stacking energy: -35.928 Base-Backbone interact. energy: -0.802 local terms energy: -93.125859 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: 3.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -565.277869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.277869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.277869 (E_RNA) where: Base-Base interactions energy: -394.768 where: short stacking energy: -170.905 Base-Backbone interact. energy: -0.114 local terms energy: -170.395542 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -38.633 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -544.493508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.493508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.493508 (E_RNA) where: Base-Base interactions energy: -375.861 where: short stacking energy: -148.680 Base-Backbone interact. energy: -0.597 local terms energy: -168.035324 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -535.620197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.620197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.620197 (E_RNA) where: Base-Base interactions energy: -379.973 where: short stacking energy: -158.505 Base-Backbone interact. energy: -0.133 local terms energy: -155.514377 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -43.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -492.938594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.938594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.938594 (E_RNA) where: Base-Base interactions energy: -323.270 where: short stacking energy: -143.198 Base-Backbone interact. energy: -0.022 local terms energy: -169.646331 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -43.091 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: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -493.877097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.877097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.877097 (E_RNA) where: Base-Base interactions energy: -346.167 where: short stacking energy: -137.159 Base-Backbone interact. energy: 0.449 local terms energy: -150.394869 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.235 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -462.378145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.378145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.378145 (E_RNA) where: Base-Base interactions energy: -302.745 where: short stacking energy: -127.333 Base-Backbone interact. energy: -0.514 local terms energy: -160.251887 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -393.073000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.073000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.073000 (E_RNA) where: Base-Base interactions energy: -254.295 where: short stacking energy: -111.634 Base-Backbone interact. energy: 0.465 local terms energy: -139.243217 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -29.794 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: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -169.936066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.936066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.936066 (E_RNA) where: Base-Base interactions energy: -61.933 where: short stacking energy: -36.633 Base-Backbone interact. energy: 1.210 local terms energy: -109.213159 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -19.078 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: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -152.339599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.339599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.339599 (E_RNA) where: Base-Base interactions energy: -63.704 where: short stacking energy: -44.672 Base-Backbone interact. energy: -1.990 local terms energy: -86.645407 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: 3.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -143.684746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.684746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.684746 (E_RNA) where: Base-Base interactions energy: -52.085 where: short stacking energy: -39.732 Base-Backbone interact. energy: -1.591 local terms energy: -90.008550 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -10.666 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: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -573.228646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.228646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.228646 (E_RNA) where: Base-Base interactions energy: -390.250 where: short stacking energy: -162.960 Base-Backbone interact. energy: -1.184 local terms energy: -181.793845 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -539.333395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.333395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.333395 (E_RNA) where: Base-Base interactions energy: -374.387 where: short stacking energy: -150.721 Base-Backbone interact. energy: -0.299 local terms energy: -164.647262 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -40.148 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: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -533.163173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.163173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.163173 (E_RNA) where: Base-Base interactions energy: -375.030 where: short stacking energy: -155.941 Base-Backbone interact. energy: -0.257 local terms energy: -157.876626 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -39.542 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: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -502.839143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.839143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.839143 (E_RNA) where: Base-Base interactions energy: -326.814 where: short stacking energy: -146.314 Base-Backbone interact. energy: -0.400 local terms energy: -175.625062 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -37.405 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -473.619735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.619735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.619735 (E_RNA) where: Base-Base interactions energy: -315.033 where: short stacking energy: -137.728 Base-Backbone interact. energy: -0.936 local terms energy: -157.650392 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -449.910517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.910517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.910517 (E_RNA) where: Base-Base interactions energy: -286.585 where: short stacking energy: -119.456 Base-Backbone interact. energy: -0.764 local terms energy: -162.561161 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -385.449125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.449125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.449125 (E_RNA) where: Base-Base interactions energy: -253.556 where: short stacking energy: -100.747 Base-Backbone interact. energy: -0.548 local terms energy: -132.712443 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -14.983 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: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -176.738893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.738893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.738893 (E_RNA) where: Base-Base interactions energy: -68.370 where: short stacking energy: -46.765 Base-Backbone interact. energy: -0.871 local terms energy: -107.498338 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -4.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -179.095451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.095451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.095451 (E_RNA) where: Base-Base interactions energy: -58.562 where: short stacking energy: -39.864 Base-Backbone interact. energy: -0.209 local terms energy: -120.324427 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -2.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -144.033753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.033753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.033753 (E_RNA) where: Base-Base interactions energy: -52.790 where: short stacking energy: -48.658 Base-Backbone interact. energy: -0.145 local terms energy: -91.556437 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: 1.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -565.976179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.976179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.976179 (E_RNA) where: Base-Base interactions energy: -388.512 where: short stacking energy: -157.600 Base-Backbone interact. energy: -0.081 local terms energy: -177.384082 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -568.602412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.602412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.602412 (E_RNA) where: Base-Base interactions energy: -387.633 where: short stacking energy: -159.697 Base-Backbone interact. energy: -0.245 local terms energy: -180.724883 where: bonds (distance) C4'-P energy: -32.869 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -515.886729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.886729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.886729 (E_RNA) where: Base-Base interactions energy: -339.263 where: short stacking energy: -151.925 Base-Backbone interact. energy: 1.451 local terms energy: -178.075027 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -525.882854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.882854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.882854 (E_RNA) where: Base-Base interactions energy: -362.392 where: short stacking energy: -151.728 Base-Backbone interact. energy: 0.094 local terms energy: -163.584673 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -478.112217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.112217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.112217 (E_RNA) where: Base-Base interactions energy: -327.694 where: short stacking energy: -129.777 Base-Backbone interact. energy: -1.318 local terms energy: -149.436129 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -440.310808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.310808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.310808 (E_RNA) where: Base-Base interactions energy: -278.772 where: short stacking energy: -126.188 Base-Backbone interact. energy: -0.332 local terms energy: -161.206239 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -20.813 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: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -391.554067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.554067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.554067 (E_RNA) where: Base-Base interactions energy: -256.356 where: short stacking energy: -112.285 Base-Backbone interact. energy: -0.326 local terms energy: -134.872155 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -21.621 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: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -171.788184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.788184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.788184 (E_RNA) where: Base-Base interactions energy: -75.432 where: short stacking energy: -57.827 Base-Backbone interact. energy: -0.300 local terms energy: -96.056918 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -9.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -168.436420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.436420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.436420 (E_RNA) where: Base-Base interactions energy: -52.342 where: short stacking energy: -47.854 Base-Backbone interact. energy: -0.657 local terms energy: -117.781842 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -15.427 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: 2.344 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -166.947349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.947349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.947349 (E_RNA) where: Base-Base interactions energy: -67.091 where: short stacking energy: -51.663 Base-Backbone interact. energy: -0.959 local terms energy: -98.896774 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -19.136 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: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -560.252172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.252172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.252172 (E_RNA) where: Base-Base interactions energy: -388.761 where: short stacking energy: -161.500 Base-Backbone interact. energy: 0.238 local terms energy: -171.729221 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -565.421040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.421040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.421040 (E_RNA) where: Base-Base interactions energy: -391.453 where: short stacking energy: -159.919 Base-Backbone interact. energy: 0.366 local terms energy: -174.334523 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -34.358 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -511.836661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.836661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.836661 (E_RNA) where: Base-Base interactions energy: -353.359 where: short stacking energy: -158.228 Base-Backbone interact. energy: -0.703 local terms energy: -157.774672 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -43.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -515.296062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.296062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.296062 (E_RNA) where: Base-Base interactions energy: -343.253 where: short stacking energy: -136.367 Base-Backbone interact. energy: -1.235 local terms energy: -171.337927 where: bonds (distance) C4'-P energy: -34.576 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -43.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -471.354948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.354948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.354948 (E_RNA) where: Base-Base interactions energy: -296.175 where: short stacking energy: -140.251 Base-Backbone interact. energy: -0.300 local terms energy: -174.880645 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -41.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -433.942890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.942890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.942890 (E_RNA) where: Base-Base interactions energy: -289.128 where: short stacking energy: -118.961 Base-Backbone interact. energy: -0.070 local terms energy: -144.745147 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -30.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -389.067713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.067713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.067713 (E_RNA) where: Base-Base interactions energy: -257.330 where: short stacking energy: -110.142 Base-Backbone interact. energy: 0.975 local terms energy: -132.713205 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -15.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -187.675306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.675306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.675306 (E_RNA) where: Base-Base interactions energy: -78.200 where: short stacking energy: -39.193 Base-Backbone interact. energy: -0.396 local terms energy: -109.079130 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -14.999 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: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -158.316813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.316813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.316813 (E_RNA) where: Base-Base interactions energy: -54.502 where: short stacking energy: -51.244 Base-Backbone interact. energy: -0.659 local terms energy: -103.784637 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -3.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -139.268223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.268223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.268223 (E_RNA) where: Base-Base interactions energy: -42.384 where: short stacking energy: -39.975 Base-Backbone interact. energy: -0.570 local terms energy: -96.314079 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: 8.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -559.857240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.857240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.857240 (E_RNA) where: Base-Base interactions energy: -382.849 where: short stacking energy: -165.560 Base-Backbone interact. energy: -0.012 local terms energy: -176.996857 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -522.539475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.539475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.539475 (E_RNA) where: Base-Base interactions energy: -355.829 where: short stacking energy: -143.263 Base-Backbone interact. energy: -0.229 local terms energy: -166.481910 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -523.379131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.379131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.379131 (E_RNA) where: Base-Base interactions energy: -353.408 where: short stacking energy: -142.460 Base-Backbone interact. energy: -0.891 local terms energy: -169.365252 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -512.850339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.850339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.850339 (E_RNA) where: Base-Base interactions energy: -347.326 where: short stacking energy: -143.793 Base-Backbone interact. energy: 1.912 local terms energy: -167.436555 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -481.377371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.377371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.377371 (E_RNA) where: Base-Base interactions energy: -326.251 where: short stacking energy: -130.141 Base-Backbone interact. energy: -1.586 local terms energy: -153.540537 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -39.947 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: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -445.364832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.364832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.364832 (E_RNA) where: Base-Base interactions energy: -303.570 where: short stacking energy: -128.511 Base-Backbone interact. energy: 0.974 local terms energy: -142.768841 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -396.048772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.048772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.048772 (E_RNA) where: Base-Base interactions energy: -251.972 where: short stacking energy: -104.632 Base-Backbone interact. energy: -0.556 local terms energy: -143.521302 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -25.564 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: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -168.329180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.329180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.329180 (E_RNA) where: Base-Base interactions energy: -63.614 where: short stacking energy: -55.523 Base-Backbone interact. energy: -0.349 local terms energy: -104.366015 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: 6.386 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: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -178.398751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.398751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.398751 (E_RNA) where: Base-Base interactions energy: -71.275 where: short stacking energy: -37.871 Base-Backbone interact. energy: -0.647 local terms energy: -108.399794 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -3.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.923 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -151.204816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.204816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.204816 (E_RNA) where: Base-Base interactions energy: -48.584 where: short stacking energy: -41.014 Base-Backbone interact. energy: 3.209 local terms energy: -105.829222 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -573.785823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.785823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.785823 (E_RNA) where: Base-Base interactions energy: -396.405 where: short stacking energy: -169.882 Base-Backbone interact. energy: -0.625 local terms energy: -176.755874 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -516.508192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.508192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.508192 (E_RNA) where: Base-Base interactions energy: -358.151 where: short stacking energy: -148.862 Base-Backbone interact. energy: -0.126 local terms energy: -158.231541 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -43.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -540.060740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.060740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.060740 (E_RNA) where: Base-Base interactions energy: -372.359 where: short stacking energy: -151.807 Base-Backbone interact. energy: -0.822 local terms energy: -166.880295 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -25.118 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: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -530.874046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.874046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.874046 (E_RNA) where: Base-Base interactions energy: -351.277 where: short stacking energy: -151.871 Base-Backbone interact. energy: 0.364 local terms energy: -179.961342 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -52.228 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: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -489.210107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.210107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.210107 (E_RNA) where: Base-Base interactions energy: -328.409 where: short stacking energy: -138.122 Base-Backbone interact. energy: -0.052 local terms energy: -160.749133 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -38.045 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -430.300567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.300567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.300567 (E_RNA) where: Base-Base interactions energy: -283.861 where: short stacking energy: -117.063 Base-Backbone interact. energy: -0.949 local terms energy: -147.325940 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -31.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.836 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -386.672050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.672050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.672050 (E_RNA) where: Base-Base interactions energy: -247.526 where: short stacking energy: -109.783 Base-Backbone interact. energy: -0.786 local terms energy: -138.360027 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -27.508 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: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -177.477520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.477520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.477520 (E_RNA) where: Base-Base interactions energy: -77.681 where: short stacking energy: -56.732 Base-Backbone interact. energy: -0.208 local terms energy: -99.588364 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -9.858 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: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -167.703038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.703038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.703038 (E_RNA) where: Base-Base interactions energy: -59.013 where: short stacking energy: -52.429 Base-Backbone interact. energy: 0.154 local terms energy: -108.844018 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: 2.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -152.309146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.309146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.309146 (E_RNA) where: Base-Base interactions energy: -55.368 where: short stacking energy: -45.228 Base-Backbone interact. energy: -0.729 local terms energy: -96.212964 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: 2.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -569.806353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.806353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.806353 (E_RNA) where: Base-Base interactions energy: -375.999 where: short stacking energy: -153.339 Base-Backbone interact. energy: -0.766 local terms energy: -193.041250 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -501.312419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.312419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.312419 (E_RNA) where: Base-Base interactions energy: -344.716 where: short stacking energy: -144.814 Base-Backbone interact. energy: -0.385 local terms energy: -156.211002 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -539.434850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.434850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.434850 (E_RNA) where: Base-Base interactions energy: -354.022 where: short stacking energy: -161.220 Base-Backbone interact. energy: -0.743 local terms energy: -184.669897 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -54.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -521.451551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.451551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.451551 (E_RNA) where: Base-Base interactions energy: -370.408 where: short stacking energy: -145.620 Base-Backbone interact. energy: 0.465 local terms energy: -151.508902 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -44.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -473.577144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.577144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.577144 (E_RNA) where: Base-Base interactions energy: -323.226 where: short stacking energy: -142.376 Base-Backbone interact. energy: 0.095 local terms energy: -150.445533 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -419.907700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.907700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.907700 (E_RNA) where: Base-Base interactions energy: -270.260 where: short stacking energy: -122.974 Base-Backbone interact. energy: 0.219 local terms energy: -149.867267 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -358.928193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.928193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.928193 (E_RNA) where: Base-Base interactions energy: -218.992 where: short stacking energy: -103.002 Base-Backbone interact. energy: -0.416 local terms energy: -139.519710 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -26.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -177.940785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.940785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.940785 (E_RNA) where: Base-Base interactions energy: -64.417 where: short stacking energy: -34.267 Base-Backbone interact. energy: -0.311 local terms energy: -113.212760 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -8.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -157.900347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.900347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.900347 (E_RNA) where: Base-Base interactions energy: -46.633 where: short stacking energy: -36.822 Base-Backbone interact. energy: 0.345 local terms energy: -111.613047 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -0.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -138.401146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.401146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.401146 (E_RNA) where: Base-Base interactions energy: -47.227 where: short stacking energy: -46.273 Base-Backbone interact. energy: -0.497 local terms energy: -90.676702 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -15.221 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: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -569.124863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.124863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.124863 (E_RNA) where: Base-Base interactions energy: -379.764 where: short stacking energy: -154.916 Base-Backbone interact. energy: -2.451 local terms energy: -186.909373 where: bonds (distance) C4'-P energy: -35.230 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -552.155458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.155458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.155458 (E_RNA) where: Base-Base interactions energy: -363.327 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.408 local terms energy: -188.419762 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -54.367 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: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -507.038184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.038184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.038184 (E_RNA) where: Base-Base interactions energy: -348.123 where: short stacking energy: -140.298 Base-Backbone interact. energy: -0.012 local terms energy: -158.903107 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -37.774 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: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -518.329270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.329270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.329270 (E_RNA) where: Base-Base interactions energy: -351.807 where: short stacking energy: -145.590 Base-Backbone interact. energy: 1.228 local terms energy: -167.749894 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -42.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -495.561734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.561734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.561734 (E_RNA) where: Base-Base interactions energy: -326.688 where: short stacking energy: -141.358 Base-Backbone interact. energy: -0.833 local terms energy: -168.040706 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -43.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -439.484072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.484072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.484072 (E_RNA) where: Base-Base interactions energy: -300.571 where: short stacking energy: -134.159 Base-Backbone interact. energy: -0.898 local terms energy: -138.014724 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -14.277 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: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -344.576334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.576334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.576334 (E_RNA) where: Base-Base interactions energy: -216.524 where: short stacking energy: -87.134 Base-Backbone interact. energy: -0.891 local terms energy: -127.161293 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -18.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -171.264985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.264985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.264985 (E_RNA) where: Base-Base interactions energy: -66.184 where: short stacking energy: -52.376 Base-Backbone interact. energy: -0.007 local terms energy: -105.073547 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -2.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -170.746128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.746128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.746128 (E_RNA) where: Base-Base interactions energy: -65.234 where: short stacking energy: -61.316 Base-Backbone interact. energy: 1.264 local terms energy: -106.828332 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -7.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -150.273079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.273079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.273079 (E_RNA) where: Base-Base interactions energy: -55.635 where: short stacking energy: -51.167 Base-Backbone interact. energy: -0.417 local terms energy: -94.220981 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -559.233196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.233196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.233196 (E_RNA) where: Base-Base interactions energy: -382.045 where: short stacking energy: -158.418 Base-Backbone interact. energy: -1.323 local terms energy: -175.865760 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -37.505 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -46.333 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: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -537.131358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.131358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.131358 (E_RNA) where: Base-Base interactions energy: -359.049 where: short stacking energy: -158.216 Base-Backbone interact. energy: 0.982 local terms energy: -179.064358 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -526.248896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.248896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.248896 (E_RNA) where: Base-Base interactions energy: -366.265 where: short stacking energy: -156.348 Base-Backbone interact. energy: -1.121 local terms energy: -158.862895 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -45.545 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: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -506.923304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.923304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.923304 (E_RNA) where: Base-Base interactions energy: -333.869 where: short stacking energy: -138.672 Base-Backbone interact. energy: -0.387 local terms energy: -172.667242 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -39.706 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: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -471.022423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.022423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.022423 (E_RNA) where: Base-Base interactions energy: -312.989 where: short stacking energy: -135.512 Base-Backbone interact. energy: -0.153 local terms energy: -160.205879 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.325 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -475.926772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.926772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.926772 (E_RNA) where: Base-Base interactions energy: -316.274 where: short stacking energy: -150.494 Base-Backbone interact. energy: -1.421 local terms energy: -158.232028 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -42.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -381.957994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.957994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.957994 (E_RNA) where: Base-Base interactions energy: -254.102 where: short stacking energy: -103.457 Base-Backbone interact. energy: 0.749 local terms energy: -129.296155 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -22.099 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: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -160.682968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.682968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.682968 (E_RNA) where: Base-Base interactions energy: -46.400 where: short stacking energy: -31.820 Base-Backbone interact. energy: -0.015 local terms energy: -114.268209 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: 6.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -155.196218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.196218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.196218 (E_RNA) where: Base-Base interactions energy: -55.848 where: short stacking energy: -41.497 Base-Backbone interact. energy: -0.715 local terms energy: -98.633762 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: 2.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -151.475882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.475882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.475882 (E_RNA) where: Base-Base interactions energy: -43.271 where: short stacking energy: -36.318 Base-Backbone interact. energy: -0.992 local terms energy: -107.924123 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -34.717 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: 3.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -560.152632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.152632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.152632 (E_RNA) where: Base-Base interactions energy: -378.968 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.181 local terms energy: -181.004082 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -537.949458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.949458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.949458 (E_RNA) where: Base-Base interactions energy: -365.180 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.675 local terms energy: -172.094633 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -51.962 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: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -537.106221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.106221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.106221 (E_RNA) where: Base-Base interactions energy: -365.891 where: short stacking energy: -160.611 Base-Backbone interact. energy: -0.460 local terms energy: -170.754239 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -49.228 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: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -493.547430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.547430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.547430 (E_RNA) where: Base-Base interactions energy: -328.098 where: short stacking energy: -129.694 Base-Backbone interact. energy: -0.247 local terms energy: -165.201945 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -486.391101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.391101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.391101 (E_RNA) where: Base-Base interactions energy: -335.616 where: short stacking energy: -135.429 Base-Backbone interact. energy: -0.282 local terms energy: -150.493798 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -36.675 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -441.328298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.328298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.328298 (E_RNA) where: Base-Base interactions energy: -286.471 where: short stacking energy: -117.305 Base-Backbone interact. energy: -1.325 local terms energy: -153.531623 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -401.971827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.971827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.971827 (E_RNA) where: Base-Base interactions energy: -262.476 where: short stacking energy: -114.886 Base-Backbone interact. energy: -1.075 local terms energy: -139.782256 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -29.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -175.019132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.019132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.019132 (E_RNA) where: Base-Base interactions energy: -79.883 where: short stacking energy: -59.725 Base-Backbone interact. energy: -3.492 local terms energy: -91.643801 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -6.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -145.353770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.353770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.353770 (E_RNA) where: Base-Base interactions energy: -43.366 where: short stacking energy: -37.403 Base-Backbone interact. energy: -0.996 local terms energy: -100.991799 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -1.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -152.622915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.622915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.622915 (E_RNA) where: Base-Base interactions energy: -60.167 where: short stacking energy: -26.741 Base-Backbone interact. energy: -0.794 local terms energy: -91.662478 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -13.009 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: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -559.512319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.512319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.512319 (E_RNA) where: Base-Base interactions energy: -387.445 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.054 local terms energy: -172.013930 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -553.012857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.012857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.012857 (E_RNA) where: Base-Base interactions energy: -380.576 where: short stacking energy: -156.141 Base-Backbone interact. energy: -0.299 local terms energy: -172.137857 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -38.250 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -530.734102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.734102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.734102 (E_RNA) where: Base-Base interactions energy: -351.363 where: short stacking energy: -151.483 Base-Backbone interact. energy: -0.264 local terms energy: -179.107075 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -494.935855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.935855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.935855 (E_RNA) where: Base-Base interactions energy: -339.336 where: short stacking energy: -126.800 Base-Backbone interact. energy: -0.193 local terms energy: -155.407009 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -33.960 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: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -446.644403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.644403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.644403 (E_RNA) where: Base-Base interactions energy: -284.405 where: short stacking energy: -133.335 Base-Backbone interact. energy: -0.175 local terms energy: -162.063932 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -427.310458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.310458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.310458 (E_RNA) where: Base-Base interactions energy: -286.175 where: short stacking energy: -126.876 Base-Backbone interact. energy: -1.222 local terms energy: -139.913483 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -423.322489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.322489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.322489 (E_RNA) where: Base-Base interactions energy: -280.740 where: short stacking energy: -115.314 Base-Backbone interact. energy: 2.320 local terms energy: -144.902628 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -32.718 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: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -174.803664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.803664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.803664 (E_RNA) where: Base-Base interactions energy: -60.829 where: short stacking energy: -56.725 Base-Backbone interact. energy: -1.192 local terms energy: -112.905109 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -4.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -211.639654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.639654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.639654 (E_RNA) where: Base-Base interactions energy: -93.058 where: short stacking energy: -51.011 Base-Backbone interact. energy: -0.267 local terms energy: -118.314276 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -0.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -141.812519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.812519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.812519 (E_RNA) where: Base-Base interactions energy: -43.419 where: short stacking energy: -31.149 Base-Backbone interact. energy: -1.374 local terms energy: -97.020082 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: 5.004 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: 371 Temperature: 0.900000 Total energy: -556.818767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.818767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.818767 (E_RNA) where: Base-Base interactions energy: -375.526 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.055 local terms energy: -181.237695 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -44.358 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: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -552.112747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.112747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.112747 (E_RNA) where: Base-Base interactions energy: -388.171 where: short stacking energy: -165.433 Base-Backbone interact. energy: 0.135 local terms energy: -164.077088 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -534.557751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.557751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.557751 (E_RNA) where: Base-Base interactions energy: -359.603 where: short stacking energy: -152.740 Base-Backbone interact. energy: -0.663 local terms energy: -174.292494 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -49.249 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: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -511.605976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.605976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.605976 (E_RNA) where: Base-Base interactions energy: -367.862 where: short stacking energy: -160.300 Base-Backbone interact. energy: -0.527 local terms energy: -143.217276 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -16.163 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: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -477.387601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.387601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.387601 (E_RNA) where: Base-Base interactions energy: -329.371 where: short stacking energy: -141.520 Base-Backbone interact. energy: 0.586 local terms energy: -148.602185 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -38.777 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: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -437.960320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.960320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.960320 (E_RNA) where: Base-Base interactions energy: -289.990 where: short stacking energy: -112.705 Base-Backbone interact. energy: -0.062 local terms energy: -148.217798 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -403.774378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.774378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.774378 (E_RNA) where: Base-Base interactions energy: -273.158 where: short stacking energy: -109.912 Base-Backbone interact. energy: -0.068 local terms energy: -130.957684 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -24.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -259.929841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.929841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.929841 (E_RNA) where: Base-Base interactions energy: -147.731 where: short stacking energy: -79.852 Base-Backbone interact. energy: -1.295 local terms energy: -110.903398 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -10.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -157.192522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.192522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.192522 (E_RNA) where: Base-Base interactions energy: -59.174 where: short stacking energy: -49.355 Base-Backbone interact. energy: -0.305 local terms energy: -97.713564 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -1.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -156.879590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.879590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.879590 (E_RNA) where: Base-Base interactions energy: -59.803 where: short stacking energy: -46.773 Base-Backbone interact. energy: -0.486 local terms energy: -96.591183 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -2.527 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: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -551.860903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.860903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.860903 (E_RNA) where: Base-Base interactions energy: -366.038 where: short stacking energy: -153.284 Base-Backbone interact. energy: -1.326 local terms energy: -184.496080 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -45.968 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: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -547.218345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.218345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.218345 (E_RNA) where: Base-Base interactions energy: -386.249 where: short stacking energy: -155.881 Base-Backbone interact. energy: -0.870 local terms energy: -160.098551 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -44.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -535.499755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.499755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.499755 (E_RNA) where: Base-Base interactions energy: -361.364 where: short stacking energy: -148.492 Base-Backbone interact. energy: -1.470 local terms energy: -172.665481 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -45.519 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: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -501.763916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.763916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.763916 (E_RNA) where: Base-Base interactions energy: -341.971 where: short stacking energy: -146.714 Base-Backbone interact. energy: -0.297 local terms energy: -160.458268 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -24.037 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: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -473.536018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.536018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.536018 (E_RNA) where: Base-Base interactions energy: -312.200 where: short stacking energy: -143.155 Base-Backbone interact. energy: -0.049 local terms energy: -161.287668 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -41.120 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: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -449.487724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.487724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.487724 (E_RNA) where: Base-Base interactions energy: -308.944 where: short stacking energy: -116.056 Base-Backbone interact. energy: 2.164 local terms energy: -142.707155 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -34.754 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: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -390.969984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.969984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.969984 (E_RNA) where: Base-Base interactions energy: -241.931 where: short stacking energy: -108.908 Base-Backbone interact. energy: -1.061 local terms energy: -147.977914 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -25.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -278.848094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.848094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.848094 (E_RNA) where: Base-Base interactions energy: -162.853 where: short stacking energy: -80.608 Base-Backbone interact. energy: 0.692 local terms energy: -116.687464 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -7.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -166.387300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.387300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.387300 (E_RNA) where: Base-Base interactions energy: -67.133 where: short stacking energy: -63.977 Base-Backbone interact. energy: 0.416 local terms energy: -99.670310 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -1.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -137.543352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.543352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.543352 (E_RNA) where: Base-Base interactions energy: -41.513 where: short stacking energy: -42.552 Base-Backbone interact. energy: 0.430 local terms energy: -96.459791 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -2.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -552.053329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.053329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.053329 (E_RNA) where: Base-Base interactions energy: -375.140 where: short stacking energy: -150.867 Base-Backbone interact. energy: -0.860 local terms energy: -176.053397 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -538.579223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.579223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.579223 (E_RNA) where: Base-Base interactions energy: -359.893 where: short stacking energy: -157.081 Base-Backbone interact. energy: 0.213 local terms energy: -178.899854 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -52.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -532.397059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.397059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.397059 (E_RNA) where: Base-Base interactions energy: -365.320 where: short stacking energy: -145.187 Base-Backbone interact. energy: 2.002 local terms energy: -169.079068 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -486.834207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.834207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.834207 (E_RNA) where: Base-Base interactions energy: -325.209 where: short stacking energy: -148.759 Base-Backbone interact. energy: -0.922 local terms energy: -160.703940 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -475.421900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.421900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.421900 (E_RNA) where: Base-Base interactions energy: -313.560 where: short stacking energy: -136.696 Base-Backbone interact. energy: -2.909 local terms energy: -158.953517 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -423.150156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.150156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.150156 (E_RNA) where: Base-Base interactions energy: -295.662 where: short stacking energy: -121.571 Base-Backbone interact. energy: -0.794 local terms energy: -126.694329 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -427.654613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.654613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.654613 (E_RNA) where: Base-Base interactions energy: -286.212 where: short stacking energy: -112.747 Base-Backbone interact. energy: -0.172 local terms energy: -141.270438 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -30.000 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: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -266.486602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.486602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.486602 (E_RNA) where: Base-Base interactions energy: -159.032 where: short stacking energy: -74.028 Base-Backbone interact. energy: -0.416 local terms energy: -107.038792 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -10.106 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: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -171.409130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.409130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.409130 (E_RNA) where: Base-Base interactions energy: -67.503 where: short stacking energy: -59.591 Base-Backbone interact. energy: -0.299 local terms energy: -103.607517 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: 0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -147.663548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.663548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.663548 (E_RNA) where: Base-Base interactions energy: -58.521 where: short stacking energy: -45.418 Base-Backbone interact. energy: 0.139 local terms energy: -89.280801 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: 4.333 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: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -547.195117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.195117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.195117 (E_RNA) where: Base-Base interactions energy: -368.156 where: short stacking energy: -161.342 Base-Backbone interact. energy: -1.184 local terms energy: -177.855348 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -37.359 flat angles P-C4'-P energy: -23.469 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: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -543.198055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.198055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.198055 (E_RNA) where: Base-Base interactions energy: -358.720 where: short stacking energy: -139.565 Base-Backbone interact. energy: -1.312 local terms energy: -183.165634 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -539.497361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.497361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.497361 (E_RNA) where: Base-Base interactions energy: -374.219 where: short stacking energy: -159.260 Base-Backbone interact. energy: -0.343 local terms energy: -165.722796 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -493.130716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.130716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.130716 (E_RNA) where: Base-Base interactions energy: -329.754 where: short stacking energy: -146.565 Base-Backbone interact. energy: -0.207 local terms energy: -163.169755 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -454.011029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.011029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.011029 (E_RNA) where: Base-Base interactions energy: -296.873 where: short stacking energy: -109.371 Base-Backbone interact. energy: -0.484 local terms energy: -156.654464 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -31.949 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: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -441.866891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.866891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.866891 (E_RNA) where: Base-Base interactions energy: -295.929 where: short stacking energy: -122.176 Base-Backbone interact. energy: -0.596 local terms energy: -145.342108 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -422.007797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.007797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.007797 (E_RNA) where: Base-Base interactions energy: -299.872 where: short stacking energy: -117.489 Base-Backbone interact. energy: -1.273 local terms energy: -120.862375 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -30.345 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: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -271.981128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.981128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.981128 (E_RNA) where: Base-Base interactions energy: -158.257 where: short stacking energy: -72.947 Base-Backbone interact. energy: 1.112 local terms energy: -114.836622 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -6.527 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: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -169.636941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.636941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.636941 (E_RNA) where: Base-Base interactions energy: -59.839 where: short stacking energy: -38.705 Base-Backbone interact. energy: -0.716 local terms energy: -109.082384 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -0.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -157.151996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.151996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.151996 (E_RNA) where: Base-Base interactions energy: -65.139 where: short stacking energy: -54.064 Base-Backbone interact. energy: -0.084 local terms energy: -91.928435 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -5.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -560.410325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.410325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.410325 (E_RNA) where: Base-Base interactions energy: -389.016 where: short stacking energy: -167.839 Base-Backbone interact. energy: -0.170 local terms energy: -171.224512 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -53.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -523.064338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.064338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.064338 (E_RNA) where: Base-Base interactions energy: -352.730 where: short stacking energy: -154.844 Base-Backbone interact. energy: -0.354 local terms energy: -170.236659 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -539.803937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.803937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.803937 (E_RNA) where: Base-Base interactions energy: -365.590 where: short stacking energy: -153.770 Base-Backbone interact. energy: -1.021 local terms energy: -173.192266 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -45.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -489.275034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.275034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.275034 (E_RNA) where: Base-Base interactions energy: -311.731 where: short stacking energy: -142.327 Base-Backbone interact. energy: -0.139 local terms energy: -177.404173 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -27.030 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: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -450.818432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.818432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.818432 (E_RNA) where: Base-Base interactions energy: -296.139 where: short stacking energy: -117.939 Base-Backbone interact. energy: -1.170 local terms energy: -153.509326 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -447.718570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.718570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.718570 (E_RNA) where: Base-Base interactions energy: -304.897 where: short stacking energy: -128.186 Base-Backbone interact. energy: -0.945 local terms energy: -141.877079 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -32.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -427.685688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.685688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.685688 (E_RNA) where: Base-Base interactions energy: -287.273 where: short stacking energy: -125.388 Base-Backbone interact. energy: -0.596 local terms energy: -139.816227 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -35.034 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: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -270.702571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.702571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.702571 (E_RNA) where: Base-Base interactions energy: -142.394 where: short stacking energy: -73.479 Base-Backbone interact. energy: -0.501 local terms energy: -127.807912 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -12.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -163.981357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.981357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.981357 (E_RNA) where: Base-Base interactions energy: -44.141 where: short stacking energy: -38.880 Base-Backbone interact. energy: -0.444 local terms energy: -119.628308 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -3.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -160.893415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.893415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.893415 (E_RNA) where: Base-Base interactions energy: -65.792 where: short stacking energy: -44.919 Base-Backbone interact. energy: -0.626 local terms energy: -94.475455 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -8.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -557.044259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.044259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.044259 (E_RNA) where: Base-Base interactions energy: -387.289 where: short stacking energy: -155.181 Base-Backbone interact. energy: 0.328 local terms energy: -170.634509 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -547.738447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.738447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.738447 (E_RNA) where: Base-Base interactions energy: -366.720 where: short stacking energy: -171.309 Base-Backbone interact. energy: -0.137 local terms energy: -180.881592 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -51.544 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: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -539.750026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.750026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.750026 (E_RNA) where: Base-Base interactions energy: -374.082 where: short stacking energy: -150.644 Base-Backbone interact. energy: 0.474 local terms energy: -166.142144 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -40.229 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: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -519.591957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.591957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.591957 (E_RNA) where: Base-Base interactions energy: -358.312 where: short stacking energy: -147.344 Base-Backbone interact. energy: -1.004 local terms energy: -160.276257 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -41.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -506.036266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.036266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.036266 (E_RNA) where: Base-Base interactions energy: -336.692 where: short stacking energy: -156.643 Base-Backbone interact. energy: 0.498 local terms energy: -169.842736 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -23.999 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: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -399.527890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.527890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.527890 (E_RNA) where: Base-Base interactions energy: -258.163 where: short stacking energy: -122.228 Base-Backbone interact. energy: -0.178 local terms energy: -141.186855 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -29.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -416.673810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.673810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.673810 (E_RNA) where: Base-Base interactions energy: -273.917 where: short stacking energy: -118.606 Base-Backbone interact. energy: -2.846 local terms energy: -139.911076 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -254.535660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.535660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.535660 (E_RNA) where: Base-Base interactions energy: -129.774 where: short stacking energy: -51.507 Base-Backbone interact. energy: 0.161 local terms energy: -124.922752 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -9.317 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: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -147.208669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.208669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.208669 (E_RNA) where: Base-Base interactions energy: -64.562 where: short stacking energy: -39.070 Base-Backbone interact. energy: 0.188 local terms energy: -82.835114 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -2.412 tors. eta vs tors. theta energy: 5.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -157.756295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.756295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.756295 (E_RNA) where: Base-Base interactions energy: -71.196 where: short stacking energy: -52.891 Base-Backbone interact. energy: 1.484 local terms energy: -88.043914 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -13.101 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: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -564.319292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.319292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.319292 (E_RNA) where: Base-Base interactions energy: -385.852 where: short stacking energy: -159.720 Base-Backbone interact. energy: -0.649 local terms energy: -177.818324 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -531.942047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.942047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.942047 (E_RNA) where: Base-Base interactions energy: -367.786 where: short stacking energy: -145.761 Base-Backbone interact. energy: -0.254 local terms energy: -163.902492 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -17.537 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: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -526.244445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.244445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.244445 (E_RNA) where: Base-Base interactions energy: -342.825 where: short stacking energy: -146.158 Base-Backbone interact. energy: -1.110 local terms energy: -182.309556 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -44.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -528.741513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.741513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.741513 (E_RNA) where: Base-Base interactions energy: -374.435 where: short stacking energy: -154.739 Base-Backbone interact. energy: 1.602 local terms energy: -155.908693 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -23.361 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: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -474.606026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.606026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.606026 (E_RNA) where: Base-Base interactions energy: -309.494 where: short stacking energy: -149.807 Base-Backbone interact. energy: 0.625 local terms energy: -165.737615 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -21.844 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: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -397.728256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.728256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.728256 (E_RNA) where: Base-Base interactions energy: -257.311 where: short stacking energy: -106.741 Base-Backbone interact. energy: -0.326 local terms energy: -140.091004 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -30.363 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: 377 Temperature: 1.200000 Total energy: -395.185071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.185071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.185071 (E_RNA) where: Base-Base interactions energy: -253.561 where: short stacking energy: -108.492 Base-Backbone interact. energy: -0.725 local terms energy: -140.898788 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -32.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -277.757502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.757502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.757502 (E_RNA) where: Base-Base interactions energy: -162.164 where: short stacking energy: -81.933 Base-Backbone interact. energy: -0.408 local terms energy: -115.185594 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -15.192 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: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -153.273376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.273376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.273376 (E_RNA) where: Base-Base interactions energy: -59.947 where: short stacking energy: -44.614 Base-Backbone interact. energy: -0.782 local terms energy: -92.543752 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: 5.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -145.357914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.357914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.357914 (E_RNA) where: Base-Base interactions energy: -48.080 where: short stacking energy: -33.044 Base-Backbone interact. energy: -0.798 local terms energy: -96.480446 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -3.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -568.420577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.420577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.420577 (E_RNA) where: Base-Base interactions energy: -393.809 where: short stacking energy: -160.451 Base-Backbone interact. energy: -0.937 local terms energy: -173.674245 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -535.619430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.619430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.619430 (E_RNA) where: Base-Base interactions energy: -365.169 where: short stacking energy: -150.167 Base-Backbone interact. energy: -0.876 local terms energy: -169.574696 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -42.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -509.026768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.026768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.026768 (E_RNA) where: Base-Base interactions energy: -336.195 where: short stacking energy: -166.267 Base-Backbone interact. energy: -0.077 local terms energy: -172.755015 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -52.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -489.900399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.900399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.900399 (E_RNA) where: Base-Base interactions energy: -341.888 where: short stacking energy: -146.300 Base-Backbone interact. energy: -0.414 local terms energy: -147.598757 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -37.938 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: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -485.255907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.255907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.255907 (E_RNA) where: Base-Base interactions energy: -316.964 where: short stacking energy: -141.378 Base-Backbone interact. energy: -0.330 local terms energy: -167.962492 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -416.768747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.768747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.768747 (E_RNA) where: Base-Base interactions energy: -274.779 where: short stacking energy: -124.081 Base-Backbone interact. energy: -0.717 local terms energy: -141.273116 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -30.176 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: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -418.945669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.945669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.945669 (E_RNA) where: Base-Base interactions energy: -283.030 where: short stacking energy: -121.336 Base-Backbone interact. energy: -0.501 local terms energy: -135.414347 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -29.587 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: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -257.348910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.348910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.348910 (E_RNA) where: Base-Base interactions energy: -144.732 where: short stacking energy: -70.817 Base-Backbone interact. energy: -0.659 local terms energy: -111.957978 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -10.969 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: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -191.082095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.082095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.082095 (E_RNA) where: Base-Base interactions energy: -74.787 where: short stacking energy: -54.578 Base-Backbone interact. energy: 2.536 local terms energy: -118.955599 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -6.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -155.301375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.301375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.301375 (E_RNA) where: Base-Base interactions energy: -67.664 where: short stacking energy: -35.162 Base-Backbone interact. energy: 0.682 local terms energy: -88.318825 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -3.799 tors. eta vs tors. theta energy: 0.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -574.502070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.502070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.502070 (E_RNA) where: Base-Base interactions energy: -399.059 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.738 local terms energy: -174.704691 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -37.142 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -46.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -536.422676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.422676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.422676 (E_RNA) where: Base-Base interactions energy: -358.081 where: short stacking energy: -144.967 Base-Backbone interact. energy: -2.345 local terms energy: -175.997024 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -43.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -527.260740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.260740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.260740 (E_RNA) where: Base-Base interactions energy: -352.340 where: short stacking energy: -143.316 Base-Backbone interact. energy: 0.255 local terms energy: -175.176047 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -37.245 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -43.992 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: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -491.121400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.121400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.121400 (E_RNA) where: Base-Base interactions energy: -333.248 where: short stacking energy: -138.703 Base-Backbone interact. energy: -0.178 local terms energy: -157.695488 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -457.120269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.120269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.120269 (E_RNA) where: Base-Base interactions energy: -295.293 where: short stacking energy: -135.536 Base-Backbone interact. energy: -0.498 local terms energy: -161.329523 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -21.278 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: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -449.932477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.932477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.932477 (E_RNA) where: Base-Base interactions energy: -298.280 where: short stacking energy: -133.510 Base-Backbone interact. energy: 1.041 local terms energy: -152.692801 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -37.881 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: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -395.440833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.440833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.440833 (E_RNA) where: Base-Base interactions energy: -259.699 where: short stacking energy: -112.288 Base-Backbone interact. energy: -0.184 local terms energy: -135.558794 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -28.307 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: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -272.159387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.159387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.159387 (E_RNA) where: Base-Base interactions energy: -159.073 where: short stacking energy: -81.707 Base-Backbone interact. energy: -0.995 local terms energy: -113.654155 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -16.552 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: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -174.111989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.111989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.111989 (E_RNA) where: Base-Base interactions energy: -75.158 where: short stacking energy: -65.618 Base-Backbone interact. energy: 0.294 local terms energy: -99.248192 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -11.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -174.543866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.543866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.543866 (E_RNA) where: Base-Base interactions energy: -80.930 where: short stacking energy: -40.667 Base-Backbone interact. energy: -0.001 local terms energy: -95.034868 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: 2.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -539.866179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.866179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.866179 (E_RNA) where: Base-Base interactions energy: -369.384 where: short stacking energy: -151.787 Base-Backbone interact. energy: -0.594 local terms energy: -169.888309 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -549.167796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.167796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.167796 (E_RNA) where: Base-Base interactions energy: -368.423 where: short stacking energy: -160.651 Base-Backbone interact. energy: 0.235 local terms energy: -180.979915 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -38.835 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -532.648493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.648493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.648493 (E_RNA) where: Base-Base interactions energy: -356.770 where: short stacking energy: -155.004 Base-Backbone interact. energy: 1.341 local terms energy: -177.219678 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -463.182370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.182370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.182370 (E_RNA) where: Base-Base interactions energy: -309.151 where: short stacking energy: -127.873 Base-Backbone interact. energy: -0.021 local terms energy: -154.010133 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -35.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -468.996481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.996481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.996481 (E_RNA) where: Base-Base interactions energy: -308.290 where: short stacking energy: -137.219 Base-Backbone interact. energy: -0.372 local terms energy: -161.716104 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -42.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -446.072053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.072053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.072053 (E_RNA) where: Base-Base interactions energy: -302.737 where: short stacking energy: -142.652 Base-Backbone interact. energy: -0.438 local terms energy: -142.897270 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -40.023 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: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -389.093841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.093841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.093841 (E_RNA) where: Base-Base interactions energy: -254.326 where: short stacking energy: -107.160 Base-Backbone interact. energy: -0.582 local terms energy: -134.185814 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -23.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -268.160831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.160831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.160831 (E_RNA) where: Base-Base interactions energy: -160.497 where: short stacking energy: -71.904 Base-Backbone interact. energy: -1.245 local terms energy: -106.419040 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -9.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -201.925843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.925843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.925843 (E_RNA) where: Base-Base interactions energy: -96.429 where: short stacking energy: -47.098 Base-Backbone interact. energy: -1.646 local terms energy: -103.851115 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -4.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -145.270958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.270958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.270958 (E_RNA) where: Base-Base interactions energy: -61.438 where: short stacking energy: -39.171 Base-Backbone interact. energy: -1.094 local terms energy: -82.738807 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -4.417 tors. eta vs tors. theta energy: 8.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -554.845383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.845383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.845383 (E_RNA) where: Base-Base interactions energy: -376.768 where: short stacking energy: -157.625 Base-Backbone interact. energy: 0.063 local terms energy: -178.140598 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -549.563745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.563745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.563745 (E_RNA) where: Base-Base interactions energy: -381.009 where: short stacking energy: -154.681 Base-Backbone interact. energy: -0.606 local terms energy: -167.948821 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -36.815 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -539.365838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.365838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.365838 (E_RNA) where: Base-Base interactions energy: -369.519 where: short stacking energy: -164.048 Base-Backbone interact. energy: -0.020 local terms energy: -169.826486 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -43.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -503.527274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.527274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.527274 (E_RNA) where: Base-Base interactions energy: -331.835 where: short stacking energy: -126.121 Base-Backbone interact. energy: -2.097 local terms energy: -169.594820 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -36.559 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: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -459.784276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.784276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.784276 (E_RNA) where: Base-Base interactions energy: -310.030 where: short stacking energy: -120.909 Base-Backbone interact. energy: -0.793 local terms energy: -149.074473 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -30.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -477.534306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.534306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.534306 (E_RNA) where: Base-Base interactions energy: -324.791 where: short stacking energy: -131.010 Base-Backbone interact. energy: -0.310 local terms energy: -152.433842 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -334.546189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.546189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.546189 (E_RNA) where: Base-Base interactions energy: -221.516 where: short stacking energy: -98.218 Base-Backbone interact. energy: -0.564 local terms energy: -112.465758 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -22.461 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: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -268.890458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.890458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.890458 (E_RNA) where: Base-Base interactions energy: -152.700 where: short stacking energy: -80.107 Base-Backbone interact. energy: -0.529 local terms energy: -115.661617 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -35.577 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -12.804 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: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -162.721165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.721165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.721165 (E_RNA) where: Base-Base interactions energy: -55.656 where: short stacking energy: -45.685 Base-Backbone interact. energy: -0.451 local terms energy: -106.613888 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -1.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -154.472931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.472931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.472931 (E_RNA) where: Base-Base interactions energy: -53.467 where: short stacking energy: -38.676 Base-Backbone interact. energy: -0.784 local terms energy: -100.222374 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: 1.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -563.200216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.200216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.200216 (E_RNA) where: Base-Base interactions energy: -394.100 where: short stacking energy: -154.426 Base-Backbone interact. energy: -0.210 local terms energy: -168.889712 where: bonds (distance) C4'-P energy: -36.145 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -542.401992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.401992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.401992 (E_RNA) where: Base-Base interactions energy: -365.955 where: short stacking energy: -136.931 Base-Backbone interact. energy: -0.291 local terms energy: -176.156100 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -41.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -528.109951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.109951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.109951 (E_RNA) where: Base-Base interactions energy: -377.035 where: short stacking energy: -143.337 Base-Backbone interact. energy: -0.066 local terms energy: -151.009039 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -40.980 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: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -506.454036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.454036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.454036 (E_RNA) where: Base-Base interactions energy: -348.926 where: short stacking energy: -128.523 Base-Backbone interact. energy: -1.085 local terms energy: -156.443485 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -19.899 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: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -484.076479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.076479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.076479 (E_RNA) where: Base-Base interactions energy: -329.892 where: short stacking energy: -140.943 Base-Backbone interact. energy: -0.528 local terms energy: -153.655704 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -31.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -456.271141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.271141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.271141 (E_RNA) where: Base-Base interactions energy: -296.258 where: short stacking energy: -115.445 Base-Backbone interact. energy: -0.608 local terms energy: -159.405311 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -30.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -272.003850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.003850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.003850 (E_RNA) where: Base-Base interactions energy: -160.968 where: short stacking energy: -84.145 Base-Backbone interact. energy: -1.819 local terms energy: -109.216512 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -12.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -294.676260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.676260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.676260 (E_RNA) where: Base-Base interactions energy: -190.441 where: short stacking energy: -63.436 Base-Backbone interact. energy: 1.755 local terms energy: -105.990034 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -24.728 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: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -175.044918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.044918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.044918 (E_RNA) where: Base-Base interactions energy: -62.272 where: short stacking energy: -33.622 Base-Backbone interact. energy: 0.328 local terms energy: -113.100551 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -2.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -144.453274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.453274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.453274 (E_RNA) where: Base-Base interactions energy: -56.583 where: short stacking energy: -42.394 Base-Backbone interact. energy: -0.223 local terms energy: -88.855208 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -17.224 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: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -578.259650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.259650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.259650 (E_RNA) where: Base-Base interactions energy: -402.510 where: short stacking energy: -173.327 Base-Backbone interact. energy: -0.414 local terms energy: -175.335253 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -537.888228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.888228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.888228 (E_RNA) where: Base-Base interactions energy: -361.730 where: short stacking energy: -150.295 Base-Backbone interact. energy: -0.447 local terms energy: -175.710830 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -37.867 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -43.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -536.137359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.137359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.137359 (E_RNA) where: Base-Base interactions energy: -370.901 where: short stacking energy: -154.643 Base-Backbone interact. energy: -0.513 local terms energy: -164.723179 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -524.479186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.479186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.479186 (E_RNA) where: Base-Base interactions energy: -362.013 where: short stacking energy: -136.222 Base-Backbone interact. energy: -0.409 local terms energy: -162.057206 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -472.001929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.001929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.001929 (E_RNA) where: Base-Base interactions energy: -306.607 where: short stacking energy: -130.096 Base-Backbone interact. energy: -0.614 local terms energy: -164.780238 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -41.016 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: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -430.871796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.871796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.871796 (E_RNA) where: Base-Base interactions energy: -291.216 where: short stacking energy: -128.490 Base-Backbone interact. energy: 0.435 local terms energy: -140.090747 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -32.779 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: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -315.655805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.655805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.655805 (E_RNA) where: Base-Base interactions energy: -178.786 where: short stacking energy: -102.603 Base-Backbone interact. energy: 0.266 local terms energy: -138.331540 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -25.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -284.690458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.690458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.690458 (E_RNA) where: Base-Base interactions energy: -158.429 where: short stacking energy: -82.317 Base-Backbone interact. energy: -1.388 local terms energy: -124.873229 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -23.560 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: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -202.417982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.417982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.417982 (E_RNA) where: Base-Base interactions energy: -86.106 where: short stacking energy: -57.332 Base-Backbone interact. energy: -0.889 local terms energy: -115.423264 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -5.143 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: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -156.039182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.039182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.039182 (E_RNA) where: Base-Base interactions energy: -53.342 where: short stacking energy: -51.459 Base-Backbone interact. energy: 1.813 local terms energy: -104.510022 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -1.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -566.262172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.262172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.262172 (E_RNA) where: Base-Base interactions energy: -385.685 where: short stacking energy: -167.271 Base-Backbone interact. energy: -0.090 local terms energy: -180.487528 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -38.031 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -538.358651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.358651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.358651 (E_RNA) where: Base-Base interactions energy: -371.620 where: short stacking energy: -154.811 Base-Backbone interact. energy: -1.167 local terms energy: -165.571521 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -45.964 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: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -554.711065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.711065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.711065 (E_RNA) where: Base-Base interactions energy: -384.266 where: short stacking energy: -141.246 Base-Backbone interact. energy: -0.306 local terms energy: -170.139711 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -514.870144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.870144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.870144 (E_RNA) where: Base-Base interactions energy: -347.786 where: short stacking energy: -153.052 Base-Backbone interact. energy: -2.820 local terms energy: -164.263920 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -485.034209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.034209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.034209 (E_RNA) where: Base-Base interactions energy: -308.024 where: short stacking energy: -137.453 Base-Backbone interact. energy: 0.198 local terms energy: -177.208418 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -431.872339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.872339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.872339 (E_RNA) where: Base-Base interactions energy: -284.674 where: short stacking energy: -127.780 Base-Backbone interact. energy: -0.806 local terms energy: -146.391484 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -35.249 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: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -344.335285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.335285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.335285 (E_RNA) where: Base-Base interactions energy: -227.134 where: short stacking energy: -95.059 Base-Backbone interact. energy: -0.974 local terms energy: -116.227035 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -15.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -272.508616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.508616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.508616 (E_RNA) where: Base-Base interactions energy: -157.221 where: short stacking energy: -70.763 Base-Backbone interact. energy: -1.421 local terms energy: -113.866327 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -11.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -160.483178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.483178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.483178 (E_RNA) where: Base-Base interactions energy: -53.602 where: short stacking energy: -48.891 Base-Backbone interact. energy: 0.066 local terms energy: -106.947035 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: 0.543 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: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -155.415960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.415960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.415960 (E_RNA) where: Base-Base interactions energy: -55.498 where: short stacking energy: -38.292 Base-Backbone interact. energy: 1.241 local terms energy: -101.159118 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -4.629 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: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -574.920519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.920519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.920519 (E_RNA) where: Base-Base interactions energy: -382.711 where: short stacking energy: -159.019 Base-Backbone interact. energy: 0.179 local terms energy: -192.388183 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -51.688 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: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -549.411721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.411721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.411721 (E_RNA) where: Base-Base interactions energy: -373.410 where: short stacking energy: -143.932 Base-Backbone interact. energy: -1.048 local terms energy: -174.954249 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -46.155 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: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -536.402189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.402189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.402189 (E_RNA) where: Base-Base interactions energy: -377.081 where: short stacking energy: -136.902 Base-Backbone interact. energy: -0.753 local terms energy: -158.567953 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -521.449203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.449203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.449203 (E_RNA) where: Base-Base interactions energy: -358.398 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.601 local terms energy: -162.450990 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -43.456 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: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -476.342497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.342497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.342497 (E_RNA) where: Base-Base interactions energy: -325.415 where: short stacking energy: -145.070 Base-Backbone interact. energy: -1.098 local terms energy: -149.829609 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -39.160 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -45.143 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: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -450.327101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.327101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.327101 (E_RNA) where: Base-Base interactions energy: -281.008 where: short stacking energy: -118.074 Base-Backbone interact. energy: -0.316 local terms energy: -169.003154 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -364.442430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.442430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.442430 (E_RNA) where: Base-Base interactions energy: -217.378 where: short stacking energy: -87.592 Base-Backbone interact. energy: -1.071 local terms energy: -147.039633 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -18.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -276.893053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.893053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.893053 (E_RNA) where: Base-Base interactions energy: -151.477 where: short stacking energy: -78.338 Base-Backbone interact. energy: -0.308 local terms energy: -125.108383 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -8.762 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: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -175.170534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.170534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.170534 (E_RNA) where: Base-Base interactions energy: -79.425 where: short stacking energy: -57.034 Base-Backbone interact. energy: -0.395 local terms energy: -95.350734 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -17.374 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: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -158.825891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.825891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.825891 (E_RNA) where: Base-Base interactions energy: -48.311 where: short stacking energy: -36.649 Base-Backbone interact. energy: 0.268 local terms energy: -111.360536 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -0.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -578.879248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.879248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.879248 (E_RNA) where: Base-Base interactions energy: -401.398 where: short stacking energy: -157.957 Base-Backbone interact. energy: -0.179 local terms energy: -177.467490 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -55.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -552.075586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.075586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.075586 (E_RNA) where: Base-Base interactions energy: -371.273 where: short stacking energy: -152.047 Base-Backbone interact. energy: -0.567 local terms energy: -180.236156 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -45.320 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: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -547.431787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.431787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.431787 (E_RNA) where: Base-Base interactions energy: -383.659 where: short stacking energy: -147.953 Base-Backbone interact. energy: 0.528 local terms energy: -164.300860 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -38.674 flat angles P-C4'-P energy: -23.983 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: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -519.837084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.837084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.837084 (E_RNA) where: Base-Base interactions energy: -358.141 where: short stacking energy: -144.654 Base-Backbone interact. energy: -0.103 local terms energy: -161.593243 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -37.721 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: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -485.098337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.098337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.098337 (E_RNA) where: Base-Base interactions energy: -323.460 where: short stacking energy: -143.330 Base-Backbone interact. energy: -0.328 local terms energy: -161.309980 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -445.397574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.397574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.397574 (E_RNA) where: Base-Base interactions energy: -293.168 where: short stacking energy: -129.764 Base-Backbone interact. energy: -0.371 local terms energy: -151.858194 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -41.111 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: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -359.681040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.681040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.681040 (E_RNA) where: Base-Base interactions energy: -220.930 where: short stacking energy: -88.477 Base-Backbone interact. energy: -1.070 local terms energy: -137.680629 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -15.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -307.265811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.265811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.265811 (E_RNA) where: Base-Base interactions energy: -177.262 where: short stacking energy: -73.815 Base-Backbone interact. energy: -1.223 local terms energy: -129.064862 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -162.590600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.590600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.590600 (E_RNA) where: Base-Base interactions energy: -64.984 where: short stacking energy: -36.617 Base-Backbone interact. energy: -0.331 local terms energy: -97.276035 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: 5.081 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: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -154.876439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.876439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.876439 (E_RNA) where: Base-Base interactions energy: -62.340 where: short stacking energy: -53.111 Base-Backbone interact. energy: -0.212 local terms energy: -92.324699 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -1.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -573.172027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.172027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.172027 (E_RNA) where: Base-Base interactions energy: -396.325 where: short stacking energy: -163.360 Base-Backbone interact. energy: -0.996 local terms energy: -177.562511 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.711 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -539.456726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.456726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.456726 (E_RNA) where: Base-Base interactions energy: -368.577 where: short stacking energy: -142.624 Base-Backbone interact. energy: -0.102 local terms energy: -170.777721 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -42.110 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: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -534.666330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.666330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.666330 (E_RNA) where: Base-Base interactions energy: -370.958 where: short stacking energy: -140.480 Base-Backbone interact. energy: -0.696 local terms energy: -163.011654 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -38.682 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: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -525.298209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.298209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.298209 (E_RNA) where: Base-Base interactions energy: -367.506 where: short stacking energy: -139.361 Base-Backbone interact. energy: -1.224 local terms energy: -157.191191 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -480.836955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.836955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.836955 (E_RNA) where: Base-Base interactions energy: -336.265 where: short stacking energy: -132.883 Base-Backbone interact. energy: -0.200 local terms energy: -144.372133 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -39.864 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: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -436.077050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.077050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.077050 (E_RNA) where: Base-Base interactions energy: -287.161 where: short stacking energy: -129.710 Base-Backbone interact. energy: -0.480 local terms energy: -148.435894 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -24.536 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: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -322.076216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.076216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.076216 (E_RNA) where: Base-Base interactions energy: -211.433 where: short stacking energy: -84.475 Base-Backbone interact. energy: 1.480 local terms energy: -112.123212 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -13.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -313.985172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.985172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.985172 (E_RNA) where: Base-Base interactions energy: -181.525 where: short stacking energy: -86.043 Base-Backbone interact. energy: -0.354 local terms energy: -132.106037 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -18.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -168.384947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.384947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.384947 (E_RNA) where: Base-Base interactions energy: -68.175 where: short stacking energy: -41.020 Base-Backbone interact. energy: -0.475 local terms energy: -99.735363 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: 3.202 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: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -154.940870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.940870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.940870 (E_RNA) where: Base-Base interactions energy: -54.736 where: short stacking energy: -48.700 Base-Backbone interact. energy: -0.848 local terms energy: -99.357101 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -3.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -576.920972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.920972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.920972 (E_RNA) where: Base-Base interactions energy: -381.184 where: short stacking energy: -169.715 Base-Backbone interact. energy: -0.609 local terms energy: -195.128585 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -56.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -536.999704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.999704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.999704 (E_RNA) where: Base-Base interactions energy: -365.820 where: short stacking energy: -147.317 Base-Backbone interact. energy: -0.300 local terms energy: -170.879787 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -543.853476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.853476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.853476 (E_RNA) where: Base-Base interactions energy: -369.525 where: short stacking energy: -135.063 Base-Backbone interact. energy: 0.582 local terms energy: -174.910386 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -26.795 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: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -527.181693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.181693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.181693 (E_RNA) where: Base-Base interactions energy: -360.341 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.602 local terms energy: -166.238841 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -22.969 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: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -480.868599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.868599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.868599 (E_RNA) where: Base-Base interactions energy: -322.603 where: short stacking energy: -144.466 Base-Backbone interact. energy: -0.229 local terms energy: -158.036586 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -450.118340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.118340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.118340 (E_RNA) where: Base-Base interactions energy: -304.836 where: short stacking energy: -122.639 Base-Backbone interact. energy: -0.419 local terms energy: -144.862767 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -36.111 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: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -279.291826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.291826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.291826 (E_RNA) where: Base-Base interactions energy: -151.392 where: short stacking energy: -77.328 Base-Backbone interact. energy: -0.235 local terms energy: -127.664713 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -12.263 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: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -256.955113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.955113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.955113 (E_RNA) where: Base-Base interactions energy: -140.182 where: short stacking energy: -84.942 Base-Backbone interact. energy: 1.441 local terms energy: -118.214197 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -35.470 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -17.999 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: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -174.274284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.274284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.274284 (E_RNA) where: Base-Base interactions energy: -68.521 where: short stacking energy: -36.985 Base-Backbone interact. energy: -1.039 local terms energy: -104.713975 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: 3.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -160.097286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.097286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.097286 (E_RNA) where: Base-Base interactions energy: -64.799 where: short stacking energy: -51.876 Base-Backbone interact. energy: -0.038 local terms energy: -95.260151 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: 1.921 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: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -578.630735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.630735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.630735 (E_RNA) where: Base-Base interactions energy: -401.387 where: short stacking energy: -172.574 Base-Backbone interact. energy: -0.171 local terms energy: -177.071863 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -544.771546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.771546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.771546 (E_RNA) where: Base-Base interactions energy: -382.789 where: short stacking energy: -150.337 Base-Backbone interact. energy: -0.376 local terms energy: -161.606732 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -24.775 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: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -506.594522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.594522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.594522 (E_RNA) where: Base-Base interactions energy: -344.680 where: short stacking energy: -136.756 Base-Backbone interact. energy: -1.980 local terms energy: -159.934482 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -518.547661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.547661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.547661 (E_RNA) where: Base-Base interactions energy: -362.841 where: short stacking energy: -134.541 Base-Backbone interact. energy: 0.034 local terms energy: -155.739791 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -451.944939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.944939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.944939 (E_RNA) where: Base-Base interactions energy: -294.969 where: short stacking energy: -122.936 Base-Backbone interact. energy: 2.103 local terms energy: -159.079436 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -34.664 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: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -453.300285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.300285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.300285 (E_RNA) where: Base-Base interactions energy: -305.080 where: short stacking energy: -139.045 Base-Backbone interact. energy: -0.213 local terms energy: -148.007166 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -279.886147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.886147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.886147 (E_RNA) where: Base-Base interactions energy: -163.647 where: short stacking energy: -80.929 Base-Backbone interact. energy: 0.478 local terms energy: -116.717680 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -8.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -268.551859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.551859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.551859 (E_RNA) where: Base-Base interactions energy: -168.478 where: short stacking energy: -77.468 Base-Backbone interact. energy: -0.109 local terms energy: -99.965404 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -4.998 tors. eta vs tors. theta energy: -8.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -166.256769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.256769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.256769 (E_RNA) where: Base-Base interactions energy: -69.852 where: short stacking energy: -50.878 Base-Backbone interact. energy: 0.813 local terms energy: -97.217474 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: 2.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -155.833629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.833629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.833629 (E_RNA) where: Base-Base interactions energy: -59.632 where: short stacking energy: -50.415 Base-Backbone interact. energy: -0.773 local terms energy: -95.428994 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: 0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -577.626667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.626667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.626667 (E_RNA) where: Base-Base interactions energy: -400.007 where: short stacking energy: -166.981 Base-Backbone interact. energy: -0.053 local terms energy: -177.565980 where: bonds (distance) C4'-P energy: -33.325 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -52.912 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: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -552.249159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.249159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.249159 (E_RNA) where: Base-Base interactions energy: -382.324 where: short stacking energy: -153.889 Base-Backbone interact. energy: -0.252 local terms energy: -169.672559 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -518.839683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.839683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.839683 (E_RNA) where: Base-Base interactions energy: -368.152 where: short stacking energy: -149.529 Base-Backbone interact. energy: -0.406 local terms energy: -150.281669 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -12.870 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: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -523.630467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.630467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.630467 (E_RNA) where: Base-Base interactions energy: -360.378 where: short stacking energy: -142.206 Base-Backbone interact. energy: -0.467 local terms energy: -162.786393 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -42.670 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: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -468.129333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.129333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.129333 (E_RNA) where: Base-Base interactions energy: -307.362 where: short stacking energy: -145.625 Base-Backbone interact. energy: -0.121 local terms energy: -160.646384 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -439.543484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.543484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.543484 (E_RNA) where: Base-Base interactions energy: -291.842 where: short stacking energy: -131.732 Base-Backbone interact. energy: -0.250 local terms energy: -147.451681 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -266.760625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.760625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.760625 (E_RNA) where: Base-Base interactions energy: -148.271 where: short stacking energy: -64.339 Base-Backbone interact. energy: -1.425 local terms energy: -117.064576 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -18.210 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: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -306.161782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.161782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.161782 (E_RNA) where: Base-Base interactions energy: -185.887 where: short stacking energy: -83.171 Base-Backbone interact. energy: 0.554 local terms energy: -120.829093 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -10.880 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: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -166.325163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.325163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.325163 (E_RNA) where: Base-Base interactions energy: -60.558 where: short stacking energy: -46.198 Base-Backbone interact. energy: 0.875 local terms energy: -106.642319 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -2.206 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: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -148.289376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.289376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.289376 (E_RNA) where: Base-Base interactions energy: -61.121 where: short stacking energy: -47.526 Base-Backbone interact. energy: 0.160 local terms energy: -87.328189 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -11.327 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: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -574.834280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.834280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.834280 (E_RNA) where: Base-Base interactions energy: -390.704 where: short stacking energy: -166.716 Base-Backbone interact. energy: 1.052 local terms energy: -185.182277 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -538.914826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.914826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.914826 (E_RNA) where: Base-Base interactions energy: -360.093 where: short stacking energy: -146.837 Base-Backbone interact. energy: -0.081 local terms energy: -178.740704 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -42.594 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: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -484.438929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.438929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.438929 (E_RNA) where: Base-Base interactions energy: -330.486 where: short stacking energy: -127.180 Base-Backbone interact. energy: -0.219 local terms energy: -153.734539 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -34.953 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: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -502.199092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.199092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.199092 (E_RNA) where: Base-Base interactions energy: -339.977 where: short stacking energy: -138.161 Base-Backbone interact. energy: 0.176 local terms energy: -162.398561 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -517.550155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.550155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.550155 (E_RNA) where: Base-Base interactions energy: -360.128 where: short stacking energy: -136.455 Base-Backbone interact. energy: -0.062 local terms energy: -157.360844 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -442.533919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.533919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.533919 (E_RNA) where: Base-Base interactions energy: -295.627 where: short stacking energy: -117.600 Base-Backbone interact. energy: -0.245 local terms energy: -146.661362 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -29.238 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: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -286.471856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.471856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.471856 (E_RNA) where: Base-Base interactions energy: -162.629 where: short stacking energy: -86.932 Base-Backbone interact. energy: -0.938 local terms energy: -122.904230 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -14.194 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: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -247.537483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.537483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.537483 (E_RNA) where: Base-Base interactions energy: -126.813 where: short stacking energy: -54.385 Base-Backbone interact. energy: -0.662 local terms energy: -120.062543 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: 0.251 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: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -160.083163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.083163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.083163 (E_RNA) where: Base-Base interactions energy: -46.161 where: short stacking energy: -24.758 Base-Backbone interact. energy: -0.751 local terms energy: -113.171177 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -17.479 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: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -141.574491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.574491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.574491 (E_RNA) where: Base-Base interactions energy: -41.605 where: short stacking energy: -33.882 Base-Backbone interact. energy: -0.355 local terms energy: -99.614668 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: 3.741 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: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -570.642910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.642910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.642910 (E_RNA) where: Base-Base interactions energy: -387.138 where: short stacking energy: -178.378 Base-Backbone interact. energy: -0.002 local terms energy: -183.796909 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -57.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -555.709189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.709189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.709189 (E_RNA) where: Base-Base interactions energy: -392.857 where: short stacking energy: -156.316 Base-Backbone interact. energy: -0.413 local terms energy: -162.439531 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -515.769207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.769207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.769207 (E_RNA) where: Base-Base interactions energy: -342.406 where: short stacking energy: -147.893 Base-Backbone interact. energy: -0.277 local terms energy: -173.086006 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -470.646295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.646295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.646295 (E_RNA) where: Base-Base interactions energy: -319.875 where: short stacking energy: -139.546 Base-Backbone interact. energy: -0.575 local terms energy: -150.196150 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -34.418 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: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -485.656543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.656543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.656543 (E_RNA) where: Base-Base interactions energy: -326.115 where: short stacking energy: -124.264 Base-Backbone interact. energy: -0.824 local terms energy: -158.717359 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -28.345 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: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -448.609724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.609724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.609724 (E_RNA) where: Base-Base interactions energy: -284.314 where: short stacking energy: -126.805 Base-Backbone interact. energy: 0.475 local terms energy: -164.770689 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -30.998 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: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -279.545561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.545561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.545561 (E_RNA) where: Base-Base interactions energy: -152.020 where: short stacking energy: -76.792 Base-Backbone interact. energy: 2.250 local terms energy: -129.775854 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -15.631 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: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -255.444187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.444187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.444187 (E_RNA) where: Base-Base interactions energy: -147.812 where: short stacking energy: -84.375 Base-Backbone interact. energy: -0.503 local terms energy: -107.128957 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -13.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -162.894736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.894736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.894736 (E_RNA) where: Base-Base interactions energy: -64.972 where: short stacking energy: -60.856 Base-Backbone interact. energy: 2.039 local terms energy: -99.961690 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: 0.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -147.292926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.292926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.292926 (E_RNA) where: Base-Base interactions energy: -58.496 where: short stacking energy: -48.433 Base-Backbone interact. energy: 0.412 local terms energy: -89.208407 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -9.780 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: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -561.209826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.209826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.209826 (E_RNA) where: Base-Base interactions energy: -386.431 where: short stacking energy: -172.785 Base-Backbone interact. energy: -1.259 local terms energy: -174.002143 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -38.628 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -52.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -538.908811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.908811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.908811 (E_RNA) where: Base-Base interactions energy: -381.657 where: short stacking energy: -157.106 Base-Backbone interact. energy: -0.140 local terms energy: -157.111999 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -503.373555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.373555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.373555 (E_RNA) where: Base-Base interactions energy: -337.583 where: short stacking energy: -155.689 Base-Backbone interact. energy: -0.041 local terms energy: -165.749450 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -508.157871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.157871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.157871 (E_RNA) where: Base-Base interactions energy: -356.407 where: short stacking energy: -137.136 Base-Backbone interact. energy: -0.449 local terms energy: -151.302126 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -446.303758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.303758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.303758 (E_RNA) where: Base-Base interactions energy: -297.473 where: short stacking energy: -128.224 Base-Backbone interact. energy: 0.644 local terms energy: -149.474224 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -30.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -448.937435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.937435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.937435 (E_RNA) where: Base-Base interactions energy: -293.426 where: short stacking energy: -131.386 Base-Backbone interact. energy: -0.159 local terms energy: -155.352009 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -41.845 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: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -317.555416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.555416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.555416 (E_RNA) where: Base-Base interactions energy: -178.106 where: short stacking energy: -86.165 Base-Backbone interact. energy: -0.638 local terms energy: -138.812101 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -15.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -207.061052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.061052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.061052 (E_RNA) where: Base-Base interactions energy: -102.040 where: short stacking energy: -50.710 Base-Backbone interact. energy: -0.662 local terms energy: -104.359436 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: 5.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -168.986497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.986497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.986497 (E_RNA) where: Base-Base interactions energy: -72.087 where: short stacking energy: -44.672 Base-Backbone interact. energy: -0.804 local terms energy: -96.095462 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: 5.302 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: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -155.602154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.602154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.602154 (E_RNA) where: Base-Base interactions energy: -48.734 where: short stacking energy: -43.474 Base-Backbone interact. energy: -0.848 local terms energy: -106.020243 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: 3.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -566.315084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.315084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.315084 (E_RNA) where: Base-Base interactions energy: -376.815 where: short stacking energy: -158.654 Base-Backbone interact. energy: -0.060 local terms energy: -189.439821 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -54.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -534.782075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.782075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.782075 (E_RNA) where: Base-Base interactions energy: -364.804 where: short stacking energy: -156.178 Base-Backbone interact. energy: -0.096 local terms energy: -169.882602 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -532.536146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.536146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.536146 (E_RNA) where: Base-Base interactions energy: -362.391 where: short stacking energy: -141.654 Base-Backbone interact. energy: -0.384 local terms energy: -170.234395 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -500.351560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.351560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.351560 (E_RNA) where: Base-Base interactions energy: -340.537 where: short stacking energy: -146.284 Base-Backbone interact. energy: 0.419 local terms energy: -160.233754 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -44.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -468.777490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.777490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.777490 (E_RNA) where: Base-Base interactions energy: -306.609 where: short stacking energy: -140.103 Base-Backbone interact. energy: -0.303 local terms energy: -161.864751 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -41.670 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: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -420.361707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.361707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.361707 (E_RNA) where: Base-Base interactions energy: -285.931 where: short stacking energy: -113.853 Base-Backbone interact. energy: -0.351 local terms energy: -134.079351 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -22.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -319.513671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.513671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.513671 (E_RNA) where: Base-Base interactions energy: -194.470 where: short stacking energy: -104.419 Base-Backbone interact. energy: -0.202 local terms energy: -124.841655 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -25.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -233.161097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.161097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.161097 (E_RNA) where: Base-Base interactions energy: -116.956 where: short stacking energy: -69.503 Base-Backbone interact. energy: -1.348 local terms energy: -114.857006 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -7.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -151.453485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.453485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.453485 (E_RNA) where: Base-Base interactions energy: -50.070 where: short stacking energy: -43.170 Base-Backbone interact. energy: -1.082 local terms energy: -100.300865 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: 1.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -140.855057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.855057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.855057 (E_RNA) where: Base-Base interactions energy: -51.252 where: short stacking energy: -39.099 Base-Backbone interact. energy: -0.716 local terms energy: -89.329875 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: 6.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -563.504644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.504644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.504644 (E_RNA) where: Base-Base interactions energy: -381.754 where: short stacking energy: -168.398 Base-Backbone interact. energy: -0.627 local terms energy: -181.123888 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -53.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -538.603440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.603440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.603440 (E_RNA) where: Base-Base interactions energy: -377.706 where: short stacking energy: -153.273 Base-Backbone interact. energy: -0.286 local terms energy: -160.611812 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -40.594 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: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -530.778365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.778365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.778365 (E_RNA) where: Base-Base interactions energy: -371.667 where: short stacking energy: -135.669 Base-Backbone interact. energy: -1.366 local terms energy: -157.744874 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -508.502484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.502484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.502484 (E_RNA) where: Base-Base interactions energy: -333.847 where: short stacking energy: -151.630 Base-Backbone interact. energy: -1.310 local terms energy: -173.345332 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -465.187661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.187661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.187661 (E_RNA) where: Base-Base interactions energy: -312.298 where: short stacking energy: -133.623 Base-Backbone interact. energy: -0.274 local terms energy: -153.193634 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -430.758788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.758788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.758788 (E_RNA) where: Base-Base interactions energy: -279.257 where: short stacking energy: -129.727 Base-Backbone interact. energy: -0.737 local terms energy: -151.192293 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -311.542968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.542968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.542968 (E_RNA) where: Base-Base interactions energy: -182.570 where: short stacking energy: -90.850 Base-Backbone interact. energy: 2.404 local terms energy: -131.377321 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -16.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -208.374685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.374685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.374685 (E_RNA) where: Base-Base interactions energy: -95.727 where: short stacking energy: -50.362 Base-Backbone interact. energy: -0.200 local terms energy: -112.447263 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: 2.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -164.036565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.036565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.036565 (E_RNA) where: Base-Base interactions energy: -64.401 where: short stacking energy: -43.051 Base-Backbone interact. energy: -1.353 local terms energy: -98.282973 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -1.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -146.468106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.468106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.468106 (E_RNA) where: Base-Base interactions energy: -52.503 where: short stacking energy: -38.135 Base-Backbone interact. energy: -0.012 local terms energy: -95.174333 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: 1.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -573.768675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.768675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.768675 (E_RNA) where: Base-Base interactions energy: -381.296 where: short stacking energy: -170.611 Base-Backbone interact. energy: -0.402 local terms energy: -192.070628 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -59.192 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: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -543.721838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.721838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.721838 (E_RNA) where: Base-Base interactions energy: -382.751 where: short stacking energy: -155.014 Base-Backbone interact. energy: 0.278 local terms energy: -161.406336 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -42.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -513.053377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.053377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.053377 (E_RNA) where: Base-Base interactions energy: -340.336 where: short stacking energy: -155.616 Base-Backbone interact. energy: -0.197 local terms energy: -172.521022 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -493.354765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.354765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.354765 (E_RNA) where: Base-Base interactions energy: -332.890 where: short stacking energy: -142.480 Base-Backbone interact. energy: -0.283 local terms energy: -160.182025 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -42.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -424.378433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.378433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.378433 (E_RNA) where: Base-Base interactions energy: -287.524 where: short stacking energy: -121.300 Base-Backbone interact. energy: 0.402 local terms energy: -137.256621 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -422.107683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.107683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.107683 (E_RNA) where: Base-Base interactions energy: -279.650 where: short stacking energy: -116.861 Base-Backbone interact. energy: -0.327 local terms energy: -142.130758 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -25.399 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: 396 Temperature: 1.200000 Total energy: -338.582341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.582341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.582341 (E_RNA) where: Base-Base interactions energy: -217.004 where: short stacking energy: -100.582 Base-Backbone interact. energy: 0.853 local terms energy: -122.430896 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -202.703531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.703531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.703531 (E_RNA) where: Base-Base interactions energy: -106.223 where: short stacking energy: -62.779 Base-Backbone interact. energy: -0.461 local terms energy: -96.019605 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -2.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -157.299746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.299746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.299746 (E_RNA) where: Base-Base interactions energy: -51.845 where: short stacking energy: -30.380 Base-Backbone interact. energy: 1.328 local terms energy: -106.783164 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -1.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -149.329075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.329075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.329075 (E_RNA) where: Base-Base interactions energy: -51.029 where: short stacking energy: -37.687 Base-Backbone interact. energy: 1.531 local terms energy: -99.831090 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: 0.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -567.462715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.462715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.462715 (E_RNA) where: Base-Base interactions energy: -387.504 where: short stacking energy: -174.963 Base-Backbone interact. energy: -0.058 local terms energy: -179.900665 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -57.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -537.838448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.838448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.838448 (E_RNA) where: Base-Base interactions energy: -351.808 where: short stacking energy: -158.573 Base-Backbone interact. energy: -0.286 local terms energy: -185.744745 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -49.123 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: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -542.364760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.364760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.364760 (E_RNA) where: Base-Base interactions energy: -372.423 where: short stacking energy: -154.357 Base-Backbone interact. energy: -0.668 local terms energy: -169.274416 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -510.323239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.323239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.323239 (E_RNA) where: Base-Base interactions energy: -345.792 where: short stacking energy: -146.046 Base-Backbone interact. energy: -0.546 local terms energy: -163.985165 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -442.741398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.741398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.741398 (E_RNA) where: Base-Base interactions energy: -291.518 where: short stacking energy: -142.889 Base-Backbone interact. energy: 1.539 local terms energy: -152.762198 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -452.422261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.422261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.422261 (E_RNA) where: Base-Base interactions energy: -298.252 where: short stacking energy: -132.181 Base-Backbone interact. energy: -0.429 local terms energy: -153.741998 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -31.779 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: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -323.352105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.352105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.352105 (E_RNA) where: Base-Base interactions energy: -198.043 where: short stacking energy: -92.038 Base-Backbone interact. energy: -0.537 local terms energy: -124.772229 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -20.336 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: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -212.478572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.478572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.478572 (E_RNA) where: Base-Base interactions energy: -106.248 where: short stacking energy: -66.632 Base-Backbone interact. energy: 1.580 local terms energy: -107.810884 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -3.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -195.045359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.045359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.045359 (E_RNA) where: Base-Base interactions energy: -78.604 where: short stacking energy: -69.563 Base-Backbone interact. energy: -0.610 local terms energy: -115.830909 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -4.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -145.758719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.758719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.758719 (E_RNA) where: Base-Base interactions energy: -47.472 where: short stacking energy: -43.812 Base-Backbone interact. energy: -1.187 local terms energy: -97.099872 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -4.873 tors. eta vs tors. theta energy: -0.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -569.244118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.244118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.244118 (E_RNA) where: Base-Base interactions energy: -371.532 where: short stacking energy: -166.282 Base-Backbone interact. energy: -0.502 local terms energy: -197.210194 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -56.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -536.189940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.189940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.189940 (E_RNA) where: Base-Base interactions energy: -363.582 where: short stacking energy: -164.697 Base-Backbone interact. energy: -0.100 local terms energy: -172.508166 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -50.856 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: 398 Temperature: 1.000000 Total energy: -517.333867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.333867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.333867 (E_RNA) where: Base-Base interactions energy: -346.406 where: short stacking energy: -137.436 Base-Backbone interact. energy: -0.700 local terms energy: -170.320897 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -496.487899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.487899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.487899 (E_RNA) where: Base-Base interactions energy: -344.250 where: short stacking energy: -134.142 Base-Backbone interact. energy: -0.309 local terms energy: -151.929207 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -25.734 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: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -473.484034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.484034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.484034 (E_RNA) where: Base-Base interactions energy: -308.811 where: short stacking energy: -134.688 Base-Backbone interact. energy: 0.883 local terms energy: -165.555782 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -25.737 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: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -418.636083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.636083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.636083 (E_RNA) where: Base-Base interactions energy: -275.175 where: short stacking energy: -104.726 Base-Backbone interact. energy: 0.229 local terms energy: -143.690000 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -24.007 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: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -331.612450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.612450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.612450 (E_RNA) where: Base-Base interactions energy: -190.330 where: short stacking energy: -96.502 Base-Backbone interact. energy: 0.414 local terms energy: -141.695897 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -31.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -176.535043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.535043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.535043 (E_RNA) where: Base-Base interactions energy: -79.271 where: short stacking energy: -39.722 Base-Backbone interact. energy: -0.293 local terms energy: -96.971388 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: 7.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -172.525637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.525637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.525637 (E_RNA) where: Base-Base interactions energy: -65.534 where: short stacking energy: -47.862 Base-Backbone interact. energy: 1.052 local terms energy: -108.044406 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -6.976 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: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -183.297574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.297574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.297574 (E_RNA) where: Base-Base interactions energy: -69.241 where: short stacking energy: -36.757 Base-Backbone interact. energy: -0.587 local terms energy: -114.019111 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -5.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -577.053432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.053432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.053432 (E_RNA) where: Base-Base interactions energy: -389.453 where: short stacking energy: -168.494 Base-Backbone interact. energy: -1.548 local terms energy: -186.052647 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -55.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -549.592880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.592880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.592880 (E_RNA) where: Base-Base interactions energy: -385.591 where: short stacking energy: -162.467 Base-Backbone interact. energy: -0.115 local terms energy: -163.886186 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -45.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -514.573390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.573390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.573390 (E_RNA) where: Base-Base interactions energy: -349.793 where: short stacking energy: -159.175 Base-Backbone interact. energy: -0.115 local terms energy: -164.665510 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -495.189526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.189526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.189526 (E_RNA) where: Base-Base interactions energy: -329.313 where: short stacking energy: -138.010 Base-Backbone interact. energy: -0.498 local terms energy: -165.378103 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -503.946814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.946814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.946814 (E_RNA) where: Base-Base interactions energy: -333.638 where: short stacking energy: -148.340 Base-Backbone interact. energy: -0.292 local terms energy: -170.017462 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -418.087509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.087509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.087509 (E_RNA) where: Base-Base interactions energy: -280.083 where: short stacking energy: -111.939 Base-Backbone interact. energy: -0.388 local terms energy: -139.885461 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -29.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.269 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -302.066454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.066454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.066454 (E_RNA) where: Base-Base interactions energy: -166.021 where: short stacking energy: -85.333 Base-Backbone interact. energy: 0.964 local terms energy: -137.027792 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -203.013925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.013925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.013925 (E_RNA) where: Base-Base interactions energy: -85.170 where: short stacking energy: -50.224 Base-Backbone interact. energy: -0.581 local terms energy: -117.263110 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -2.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -162.412478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.412478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.412478 (E_RNA) where: Base-Base interactions energy: -71.691 where: short stacking energy: -50.191 Base-Backbone interact. energy: -0.741 local terms energy: -89.980766 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: 0.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -150.798171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.798171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.798171 (E_RNA) where: Base-Base interactions energy: -52.118 where: short stacking energy: -44.185 Base-Backbone interact. energy: -1.735 local terms energy: -96.945671 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: 5.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -563.963240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.963240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.963240 (E_RNA) where: Base-Base interactions energy: -376.602 where: short stacking energy: -161.884 Base-Backbone interact. energy: -1.607 local terms energy: -185.753976 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -54.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -537.169898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.169898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.169898 (E_RNA) where: Base-Base interactions energy: -367.202 where: short stacking energy: -147.305 Base-Backbone interact. energy: -0.043 local terms energy: -169.924851 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -42.268 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: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -530.244397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.244397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.244397 (E_RNA) where: Base-Base interactions energy: -357.032 where: short stacking energy: -151.473 Base-Backbone interact. energy: -0.190 local terms energy: -173.022560 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -504.660522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.660522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.660522 (E_RNA) where: Base-Base interactions energy: -335.225 where: short stacking energy: -137.698 Base-Backbone interact. energy: -0.430 local terms energy: -169.005527 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -28.857 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: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -459.845753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.845753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.845753 (E_RNA) where: Base-Base interactions energy: -297.946 where: short stacking energy: -124.660 Base-Backbone interact. energy: -0.036 local terms energy: -161.862973 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -40.926 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: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -486.029175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.029175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.029175 (E_RNA) where: Base-Base interactions energy: -319.601 where: short stacking energy: -138.955 Base-Backbone interact. energy: 1.226 local terms energy: -167.654722 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -284.027269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.027269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.027269 (E_RNA) where: Base-Base interactions energy: -169.209 where: short stacking energy: -69.684 Base-Backbone interact. energy: -1.353 local terms energy: -113.465083 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -3.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -175.957199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.957199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.957199 (E_RNA) where: Base-Base interactions energy: -58.645 where: short stacking energy: -48.721 Base-Backbone interact. energy: -0.743 local terms energy: -116.569211 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -9.234 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: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -166.347301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.347301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.347301 (E_RNA) where: Base-Base interactions energy: -65.495 where: short stacking energy: -55.686 Base-Backbone interact. energy: -0.514 local terms energy: -100.338675 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: 0.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -135.442228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.442228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.442228 (E_RNA) where: Base-Base interactions energy: -34.521 where: short stacking energy: -31.263 Base-Backbone interact. energy: 0.534 local terms energy: -101.889583 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: 6.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -557.517510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.517510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.517510 (E_RNA) where: Base-Base interactions energy: -378.361 where: short stacking energy: -167.430 Base-Backbone interact. energy: -0.009 local terms energy: -179.148030 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -528.074239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.074239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.074239 (E_RNA) where: Base-Base interactions energy: -362.316 where: short stacking energy: -152.721 Base-Backbone interact. energy: -0.270 local terms energy: -165.488329 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -37.585 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -502.629513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.629513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.629513 (E_RNA) where: Base-Base interactions energy: -349.324 where: short stacking energy: -137.636 Base-Backbone interact. energy: -1.206 local terms energy: -152.098628 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -38.353 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: 401 Temperature: 1.050000 Total energy: -499.930000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.930000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.930000 (E_RNA) where: Base-Base interactions energy: -323.774 where: short stacking energy: -145.089 Base-Backbone interact. energy: -0.094 local terms energy: -176.062807 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -438.821987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.821987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.821987 (E_RNA) where: Base-Base interactions energy: -280.778 where: short stacking energy: -132.551 Base-Backbone interact. energy: -0.802 local terms energy: -157.241332 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -35.803 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -33.518 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: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -453.254128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.254128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.254128 (E_RNA) where: Base-Base interactions energy: -300.775 where: short stacking energy: -126.154 Base-Backbone interact. energy: 0.386 local terms energy: -152.865395 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -20.192 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: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -276.529812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.529812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.529812 (E_RNA) where: Base-Base interactions energy: -151.584 where: short stacking energy: -79.239 Base-Backbone interact. energy: -0.889 local terms energy: -124.056641 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -18.560 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: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -177.164297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.164297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.164297 (E_RNA) where: Base-Base interactions energy: -73.228 where: short stacking energy: -41.735 Base-Backbone interact. energy: 0.026 local terms energy: -103.962733 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -4.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -151.334102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.334102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.334102 (E_RNA) where: Base-Base interactions energy: -52.599 where: short stacking energy: -48.588 Base-Backbone interact. energy: 1.585 local terms energy: -100.320911 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -5.855 tors. eta vs tors. theta energy: -2.092 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: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -150.029413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.029413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.029413 (E_RNA) where: Base-Base interactions energy: -54.196 where: short stacking energy: -51.239 Base-Backbone interact. energy: -0.537 local terms energy: -95.296079 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -3.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -546.526929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.526929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.526929 (E_RNA) where: Base-Base interactions energy: -373.721 where: short stacking energy: -156.948 Base-Backbone interact. energy: -0.118 local terms energy: -172.687194 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -530.926322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.926322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.926322 (E_RNA) where: Base-Base interactions energy: -363.418 where: short stacking energy: -157.704 Base-Backbone interact. energy: 0.019 local terms energy: -167.527651 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -496.171592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.171592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.171592 (E_RNA) where: Base-Base interactions energy: -326.174 where: short stacking energy: -133.705 Base-Backbone interact. energy: -0.825 local terms energy: -169.172110 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -489.624730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.624730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.624730 (E_RNA) where: Base-Base interactions energy: -327.725 where: short stacking energy: -139.953 Base-Backbone interact. energy: 0.709 local terms energy: -162.608653 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -40.242 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: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -452.827258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.827258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.827258 (E_RNA) where: Base-Base interactions energy: -300.137 where: short stacking energy: -133.066 Base-Backbone interact. energy: -0.641 local terms energy: -152.048707 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -30.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -413.909556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.909556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.909556 (E_RNA) where: Base-Base interactions energy: -271.678 where: short stacking energy: -122.268 Base-Backbone interact. energy: -0.215 local terms energy: -142.016162 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -275.239570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.239570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.239570 (E_RNA) where: Base-Base interactions energy: -161.272 where: short stacking energy: -65.045 Base-Backbone interact. energy: -0.324 local terms energy: -113.643777 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -9.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -172.262184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.262184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.262184 (E_RNA) where: Base-Base interactions energy: -84.812 where: short stacking energy: -41.788 Base-Backbone interact. energy: -0.621 local terms energy: -86.829819 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: 5.750 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: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -158.862023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.862023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.862023 (E_RNA) where: Base-Base interactions energy: -72.553 where: short stacking energy: -50.191 Base-Backbone interact. energy: -0.793 local terms energy: -85.515970 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: 2.591 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: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -153.055983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.055983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.055983 (E_RNA) where: Base-Base interactions energy: -51.600 where: short stacking energy: -38.461 Base-Backbone interact. energy: -0.628 local terms energy: -100.828287 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: 4.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -551.457768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.457768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.457768 (E_RNA) where: Base-Base interactions energy: -378.665 where: short stacking energy: -151.341 Base-Backbone interact. energy: -0.009 local terms energy: -172.783782 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -23.774 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: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -550.484424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.484424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.484424 (E_RNA) where: Base-Base interactions energy: -379.602 where: short stacking energy: -161.968 Base-Backbone interact. energy: 0.230 local terms energy: -171.111799 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -506.944971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.944971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.944971 (E_RNA) where: Base-Base interactions energy: -341.507 where: short stacking energy: -156.417 Base-Backbone interact. energy: -0.331 local terms energy: -165.107496 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -45.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -499.447824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.447824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.447824 (E_RNA) where: Base-Base interactions energy: -322.288 where: short stacking energy: -126.818 Base-Backbone interact. energy: -0.132 local terms energy: -177.027991 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -23.528 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: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -474.661154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.661154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.661154 (E_RNA) where: Base-Base interactions energy: -324.241 where: short stacking energy: -137.441 Base-Backbone interact. energy: 2.522 local terms energy: -152.941900 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -420.773368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.773368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.773368 (E_RNA) where: Base-Base interactions energy: -285.171 where: short stacking energy: -118.239 Base-Backbone interact. energy: 2.721 local terms energy: -138.322817 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -23.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -288.662313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.662313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.662313 (E_RNA) where: Base-Base interactions energy: -169.418 where: short stacking energy: -84.436 Base-Backbone interact. energy: -0.629 local terms energy: -118.615264 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -16.473 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: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -195.895856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.895856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.895856 (E_RNA) where: Base-Base interactions energy: -85.617 where: short stacking energy: -58.128 Base-Backbone interact. energy: -0.928 local terms energy: -109.351248 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -20.190 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: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -166.560451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.560451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.560451 (E_RNA) where: Base-Base interactions energy: -70.622 where: short stacking energy: -63.426 Base-Backbone interact. energy: -0.631 local terms energy: -95.307750 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -6.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -149.707565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.707565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.707565 (E_RNA) where: Base-Base interactions energy: -54.206 where: short stacking energy: -45.480 Base-Backbone interact. energy: -1.477 local terms energy: -94.024483 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -549.062728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.062728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.062728 (E_RNA) where: Base-Base interactions energy: -374.042 where: short stacking energy: -156.780 Base-Backbone interact. energy: -0.133 local terms energy: -174.888145 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -24.137 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: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -534.934322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.934322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.934322 (E_RNA) where: Base-Base interactions energy: -356.080 where: short stacking energy: -159.534 Base-Backbone interact. energy: -0.020 local terms energy: -178.834998 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -53.240 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: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -518.224933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.224933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.224933 (E_RNA) where: Base-Base interactions energy: -339.057 where: short stacking energy: -155.605 Base-Backbone interact. energy: -0.300 local terms energy: -178.867295 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -486.553756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.553756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.553756 (E_RNA) where: Base-Base interactions energy: -306.181 where: short stacking energy: -137.161 Base-Backbone interact. energy: -0.134 local terms energy: -180.238691 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -25.110 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: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -482.542668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.542668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.542668 (E_RNA) where: Base-Base interactions energy: -322.316 where: short stacking energy: -140.715 Base-Backbone interact. energy: -0.286 local terms energy: -159.940716 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -459.661109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.661109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.661109 (E_RNA) where: Base-Base interactions energy: -296.249 where: short stacking energy: -135.173 Base-Backbone interact. energy: -1.131 local terms energy: -162.280947 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -315.618915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.618915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.618915 (E_RNA) where: Base-Base interactions energy: -193.227 where: short stacking energy: -92.628 Base-Backbone interact. energy: -0.634 local terms energy: -122.362988 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -15.468 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: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -175.404008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.404008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.404008 (E_RNA) where: Base-Base interactions energy: -60.886 where: short stacking energy: -46.532 Base-Backbone interact. energy: -0.683 local terms energy: -114.011835 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -2.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -168.758886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.758886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.758886 (E_RNA) where: Base-Base interactions energy: -64.145 where: short stacking energy: -57.806 Base-Backbone interact. energy: 4.080 local terms energy: -108.692988 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -1.172 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: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -152.108368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.108368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.108368 (E_RNA) where: Base-Base interactions energy: -58.414 where: short stacking energy: -50.833 Base-Backbone interact. energy: 1.963 local terms energy: -95.656558 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -20.154 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: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -553.087372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.087372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.087372 (E_RNA) where: Base-Base interactions energy: -376.421 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.557 local terms energy: -176.109377 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -43.881 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: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -547.577265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.577265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.577265 (E_RNA) where: Base-Base interactions energy: -362.548 where: short stacking energy: -163.669 Base-Backbone interact. energy: -0.695 local terms energy: -184.334525 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -521.151526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.151526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.151526 (E_RNA) where: Base-Base interactions energy: -343.541 where: short stacking energy: -159.030 Base-Backbone interact. energy: -0.087 local terms energy: -177.523445 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -497.112415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.112415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.112415 (E_RNA) where: Base-Base interactions energy: -336.258 where: short stacking energy: -134.785 Base-Backbone interact. energy: 0.058 local terms energy: -160.912516 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -44.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -481.195778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.195778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.195778 (E_RNA) where: Base-Base interactions energy: -316.243 where: short stacking energy: -139.737 Base-Backbone interact. energy: -0.649 local terms energy: -164.303238 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -430.666948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.666948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.666948 (E_RNA) where: Base-Base interactions energy: -287.098 where: short stacking energy: -124.470 Base-Backbone interact. energy: -1.053 local terms energy: -142.515854 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -33.703 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: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -276.754435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.754435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.754435 (E_RNA) where: Base-Base interactions energy: -156.531 where: short stacking energy: -85.246 Base-Backbone interact. energy: -0.712 local terms energy: -119.510841 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -14.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -227.612082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.612082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.612082 (E_RNA) where: Base-Base interactions energy: -109.289 where: short stacking energy: -62.715 Base-Backbone interact. energy: -0.923 local terms energy: -117.399246 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -18.298 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: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -158.881708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.881708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.881708 (E_RNA) where: Base-Base interactions energy: -65.916 where: short stacking energy: -52.623 Base-Backbone interact. energy: -0.474 local terms energy: -92.492025 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -0.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -166.424240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.424240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.424240 (E_RNA) where: Base-Base interactions energy: -66.269 where: short stacking energy: -53.696 Base-Backbone interact. energy: -0.192 local terms energy: -99.962899 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -7.137 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: 406 Temperature: 0.900000 Total energy: -551.289983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.289983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.289983 (E_RNA) where: Base-Base interactions energy: -362.691 where: short stacking energy: -149.417 Base-Backbone interact. energy: -0.694 local terms energy: -187.905448 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -549.907166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.907166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.907166 (E_RNA) where: Base-Base interactions energy: -361.705 where: short stacking energy: -155.617 Base-Backbone interact. energy: 0.420 local terms energy: -188.621443 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -35.818 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -524.086179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.086179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.086179 (E_RNA) where: Base-Base interactions energy: -347.652 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.308 local terms energy: -176.125324 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -505.665520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.665520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.665520 (E_RNA) where: Base-Base interactions energy: -339.745 where: short stacking energy: -151.832 Base-Backbone interact. energy: -0.081 local terms energy: -165.839440 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -42.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -457.028547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.028547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.028547 (E_RNA) where: Base-Base interactions energy: -293.377 where: short stacking energy: -128.362 Base-Backbone interact. energy: -0.924 local terms energy: -162.727118 where: bonds (distance) C4'-P energy: -37.264 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -414.916820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.916820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.916820 (E_RNA) where: Base-Base interactions energy: -276.116 where: short stacking energy: -117.730 Base-Backbone interact. energy: -0.392 local terms energy: -138.408687 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -257.997309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.997309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.997309 (E_RNA) where: Base-Base interactions energy: -136.424 where: short stacking energy: -61.263 Base-Backbone interact. energy: -0.717 local terms energy: -120.856057 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -10.114 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: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -241.431690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.431690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.431690 (E_RNA) where: Base-Base interactions energy: -115.824 where: short stacking energy: -62.394 Base-Backbone interact. energy: -0.805 local terms energy: -124.802401 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -15.513 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: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -168.857324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.857324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.857324 (E_RNA) where: Base-Base interactions energy: -69.172 where: short stacking energy: -23.456 Base-Backbone interact. energy: -0.748 local terms energy: -98.937074 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: 5.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -143.754811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.754811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.754811 (E_RNA) where: Base-Base interactions energy: -56.826 where: short stacking energy: -38.122 Base-Backbone interact. energy: 0.799 local terms energy: -87.728612 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -3.522 tors. eta vs tors. theta energy: 1.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -530.192054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.192054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.192054 (E_RNA) where: Base-Base interactions energy: -362.546 where: short stacking energy: -145.736 Base-Backbone interact. energy: -0.871 local terms energy: -166.775565 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -42.788 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: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -548.272773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.272773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.272773 (E_RNA) where: Base-Base interactions energy: -359.907 where: short stacking energy: -169.063 Base-Backbone interact. energy: -0.440 local terms energy: -187.925296 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -54.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -526.837929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.837929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.837929 (E_RNA) where: Base-Base interactions energy: -350.820 where: short stacking energy: -149.587 Base-Backbone interact. energy: -0.104 local terms energy: -175.913559 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -48.431 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: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -533.832678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.832678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.832678 (E_RNA) where: Base-Base interactions energy: -366.005 where: short stacking energy: -137.712 Base-Backbone interact. energy: -0.377 local terms energy: -167.451123 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -40.350 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: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -473.852319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.852319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.852319 (E_RNA) where: Base-Base interactions energy: -314.459 where: short stacking energy: -143.469 Base-Backbone interact. energy: -0.127 local terms energy: -159.267140 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -23.085 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: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -433.463667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.463667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.463667 (E_RNA) where: Base-Base interactions energy: -284.462 where: short stacking energy: -125.854 Base-Backbone interact. energy: 0.106 local terms energy: -149.107816 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -33.585 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: 407 Temperature: 1.200000 Total energy: -284.698553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.698553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.698553 (E_RNA) where: Base-Base interactions energy: -159.179 where: short stacking energy: -83.614 Base-Backbone interact. energy: 2.987 local terms energy: -128.506433 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -12.716 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: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -188.403963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.403963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.403963 (E_RNA) where: Base-Base interactions energy: -77.818 where: short stacking energy: -57.328 Base-Backbone interact. energy: 0.781 local terms energy: -111.367217 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -9.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -158.838225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.838225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.838225 (E_RNA) where: Base-Base interactions energy: -72.957 where: short stacking energy: -48.824 Base-Backbone interact. energy: 0.225 local terms energy: -86.395768 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: 4.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -156.414503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.414503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.414503 (E_RNA) where: Base-Base interactions energy: -56.128 where: short stacking energy: -39.054 Base-Backbone interact. energy: -1.177 local terms energy: -99.110108 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -10.848 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: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -563.750362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.750362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.750362 (E_RNA) where: Base-Base interactions energy: -375.098 where: short stacking energy: -179.610 Base-Backbone interact. energy: -0.011 local terms energy: -188.641308 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -58.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -538.977762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.977762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.977762 (E_RNA) where: Base-Base interactions energy: -376.056 where: short stacking energy: -145.192 Base-Backbone interact. energy: -0.251 local terms energy: -162.671695 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -523.460819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.460819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.460819 (E_RNA) where: Base-Base interactions energy: -362.028 where: short stacking energy: -160.986 Base-Backbone interact. energy: -0.215 local terms energy: -161.217494 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -37.388 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -46.154 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: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -520.949984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.949984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.949984 (E_RNA) where: Base-Base interactions energy: -359.550 where: short stacking energy: -144.670 Base-Backbone interact. energy: 0.445 local terms energy: -163.001744 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -450.705213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.705213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.705213 (E_RNA) where: Base-Base interactions energy: -300.921 where: short stacking energy: -134.029 Base-Backbone interact. energy: -0.100 local terms energy: -149.683333 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -32.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -446.627287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.627287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.627287 (E_RNA) where: Base-Base interactions energy: -303.194 where: short stacking energy: -129.244 Base-Backbone interact. energy: -0.589 local terms energy: -142.881626 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -30.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -287.179029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.179029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.179029 (E_RNA) where: Base-Base interactions energy: -166.130 where: short stacking energy: -78.390 Base-Backbone interact. energy: -0.684 local terms energy: -120.365295 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -10.057 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: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -163.134459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.134459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.134459 (E_RNA) where: Base-Base interactions energy: -52.857 where: short stacking energy: -45.687 Base-Backbone interact. energy: -1.662 local terms energy: -108.615473 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -4.222 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: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -175.048604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.048604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.048604 (E_RNA) where: Base-Base interactions energy: -80.016 where: short stacking energy: -38.258 Base-Backbone interact. energy: 0.108 local terms energy: -95.141471 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: 4.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -173.826530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.826530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.826530 (E_RNA) where: Base-Base interactions energy: -65.931 where: short stacking energy: -60.517 Base-Backbone interact. energy: 0.008 local terms energy: -107.904379 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -4.990 tors. eta vs tors. theta energy: -8.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -556.309955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.309955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.309955 (E_RNA) where: Base-Base interactions energy: -375.647 where: short stacking energy: -175.322 Base-Backbone interact. energy: -0.952 local terms energy: -179.710317 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -536.218855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.218855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.218855 (E_RNA) where: Base-Base interactions energy: -375.394 where: short stacking energy: -159.263 Base-Backbone interact. energy: 0.127 local terms energy: -160.951259 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -509.243320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.243320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.243320 (E_RNA) where: Base-Base interactions energy: -342.098 where: short stacking energy: -152.352 Base-Backbone interact. energy: -0.316 local terms energy: -166.829291 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -43.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -516.435781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.435781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.435781 (E_RNA) where: Base-Base interactions energy: -350.715 where: short stacking energy: -157.682 Base-Backbone interact. energy: 1.239 local terms energy: -166.959977 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -447.792887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.792887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.792887 (E_RNA) where: Base-Base interactions energy: -295.583 where: short stacking energy: -139.346 Base-Backbone interact. energy: -0.046 local terms energy: -152.164596 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -424.818159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.818159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.818159 (E_RNA) where: Base-Base interactions energy: -282.583 where: short stacking energy: -118.366 Base-Backbone interact. energy: -1.092 local terms energy: -141.142544 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -30.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -301.861860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.861860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.861860 (E_RNA) where: Base-Base interactions energy: -167.128 where: short stacking energy: -86.155 Base-Backbone interact. energy: -0.856 local terms energy: -133.878019 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -37.646 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -16.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -192.420715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.420715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.420715 (E_RNA) where: Base-Base interactions energy: -75.405 where: short stacking energy: -55.956 Base-Backbone interact. energy: 0.418 local terms energy: -117.433110 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -3.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -163.861120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.861120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.861120 (E_RNA) where: Base-Base interactions energy: -56.696 where: short stacking energy: -52.533 Base-Backbone interact. energy: 0.471 local terms energy: -107.636251 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: 1.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -163.858165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.858165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.858165 (E_RNA) where: Base-Base interactions energy: -55.952 where: short stacking energy: -50.951 Base-Backbone interact. energy: -0.021 local terms energy: -107.885303 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -9.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -563.498720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.498720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.498720 (E_RNA) where: Base-Base interactions energy: -385.217 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.065 local terms energy: -178.216843 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -540.934540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.934540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.934540 (E_RNA) where: Base-Base interactions energy: -379.260 where: short stacking energy: -152.241 Base-Backbone interact. energy: -1.449 local terms energy: -160.225770 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -40.285 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: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -523.865152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.865152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.865152 (E_RNA) where: Base-Base interactions energy: -355.262 where: short stacking energy: -137.442 Base-Backbone interact. energy: -0.029 local terms energy: -168.573609 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -498.361007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.361007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.361007 (E_RNA) where: Base-Base interactions energy: -339.598 where: short stacking energy: -150.280 Base-Backbone interact. energy: -0.429 local terms energy: -158.333835 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -25.978 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: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -451.917214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.917214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.917214 (E_RNA) where: Base-Base interactions energy: -298.286 where: short stacking energy: -132.893 Base-Backbone interact. energy: -0.139 local terms energy: -153.492553 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -433.052876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.052876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.052876 (E_RNA) where: Base-Base interactions energy: -277.035 where: short stacking energy: -128.747 Base-Backbone interact. energy: -0.665 local terms energy: -155.352427 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -32.746 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: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -276.830946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.830946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.830946 (E_RNA) where: Base-Base interactions energy: -153.465 where: short stacking energy: -79.944 Base-Backbone interact. energy: -0.983 local terms energy: -122.382711 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -8.771 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: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -174.299217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.299217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.299217 (E_RNA) where: Base-Base interactions energy: -76.005 where: short stacking energy: -59.185 Base-Backbone interact. energy: -0.435 local terms energy: -99.138007 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -5.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -179.312949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.312949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.312949 (E_RNA) where: Base-Base interactions energy: -73.139 where: short stacking energy: -55.019 Base-Backbone interact. energy: -3.235 local terms energy: -104.434944 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -1.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -151.551814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.551814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.551814 (E_RNA) where: Base-Base interactions energy: -58.818 where: short stacking energy: -50.296 Base-Backbone interact. energy: -0.225 local terms energy: -92.508488 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: 4.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -567.739747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.739747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.739747 (E_RNA) where: Base-Base interactions energy: -385.939 where: short stacking energy: -172.796 Base-Backbone interact. energy: -0.026 local terms energy: -181.775186 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -53.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -515.597600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.597600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.597600 (E_RNA) where: Base-Base interactions energy: -347.459 where: short stacking energy: -169.082 Base-Backbone interact. energy: 0.184 local terms energy: -168.322356 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -53.155 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: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -522.941123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.941123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.941123 (E_RNA) where: Base-Base interactions energy: -362.172 where: short stacking energy: -156.043 Base-Backbone interact. energy: 0.318 local terms energy: -161.086566 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -46.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -498.302856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.302856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.302856 (E_RNA) where: Base-Base interactions energy: -325.596 where: short stacking energy: -143.756 Base-Backbone interact. energy: -0.734 local terms energy: -171.972888 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -34.559 flat angles C4'-P-C4' energy: -41.152 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -46.005 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: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -456.096447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.096447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.096447 (E_RNA) where: Base-Base interactions energy: -307.424 where: short stacking energy: -127.453 Base-Backbone interact. energy: 0.532 local terms energy: -149.205010 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -471.470143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.470143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.470143 (E_RNA) where: Base-Base interactions energy: -310.779 where: short stacking energy: -138.257 Base-Backbone interact. energy: 0.484 local terms energy: -161.174751 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -24.453 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: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -306.527335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.527335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.527335 (E_RNA) where: Base-Base interactions energy: -182.433 where: short stacking energy: -89.683 Base-Backbone interact. energy: -0.616 local terms energy: -123.477770 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -18.422 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: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -190.302297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.302297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.302297 (E_RNA) where: Base-Base interactions energy: -82.015 where: short stacking energy: -48.411 Base-Backbone interact. energy: -0.558 local terms energy: -107.920336 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -159.854217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.854217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.854217 (E_RNA) where: Base-Base interactions energy: -76.031 where: short stacking energy: -36.145 Base-Backbone interact. energy: -0.748 local terms energy: -83.074582 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: 14.760 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: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -171.633207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.633207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.633207 (E_RNA) where: Base-Base interactions energy: -83.478 where: short stacking energy: -57.110 Base-Backbone interact. energy: -1.223 local terms energy: -86.932322 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: 3.144 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: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -571.558923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.558923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.558923 (E_RNA) where: Base-Base interactions energy: -392.027 where: short stacking energy: -177.451 Base-Backbone interact. energy: 0.229 local terms energy: -179.761056 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -56.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -494.235472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.235472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.235472 (E_RNA) where: Base-Base interactions energy: -328.265 where: short stacking energy: -143.895 Base-Backbone interact. energy: -1.148 local terms energy: -164.822724 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -529.580149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.580149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.580149 (E_RNA) where: Base-Base interactions energy: -363.453 where: short stacking energy: -148.647 Base-Backbone interact. energy: -0.251 local terms energy: -165.876907 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -41.683 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: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -519.251432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.251432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.251432 (E_RNA) where: Base-Base interactions energy: -353.441 where: short stacking energy: -151.808 Base-Backbone interact. energy: 1.164 local terms energy: -167.493253 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -464.241031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.241031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.241031 (E_RNA) where: Base-Base interactions energy: -318.970 where: short stacking energy: -140.806 Base-Backbone interact. energy: 0.388 local terms energy: -145.658359 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -442.499201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.499201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.499201 (E_RNA) where: Base-Base interactions energy: -299.335 where: short stacking energy: -114.764 Base-Backbone interact. energy: -0.051 local terms energy: -143.113200 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -15.358 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: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -343.972016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.972016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.972016 (E_RNA) where: Base-Base interactions energy: -206.951 where: short stacking energy: -91.608 Base-Backbone interact. energy: -0.754 local terms energy: -136.266806 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -19.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -173.794649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.794649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.794649 (E_RNA) where: Base-Base interactions energy: -72.509 where: short stacking energy: -49.471 Base-Backbone interact. energy: -1.354 local terms energy: -99.930862 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -16.444 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: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -164.125186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.125186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.125186 (E_RNA) where: Base-Base interactions energy: -56.239 where: short stacking energy: -44.224 Base-Backbone interact. energy: 2.511 local terms energy: -110.396820 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: 0.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -180.397516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.397516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.397516 (E_RNA) where: Base-Base interactions energy: -81.395 where: short stacking energy: -39.886 Base-Backbone interact. energy: -0.822 local terms energy: -98.180416 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -15.950 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: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -575.963403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.963403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.963403 (E_RNA) where: Base-Base interactions energy: -386.984 where: short stacking energy: -174.112 Base-Backbone interact. energy: -0.164 local terms energy: -188.815057 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -57.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -538.378869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.378869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.378869 (E_RNA) where: Base-Base interactions energy: -368.080 where: short stacking energy: -155.147 Base-Backbone interact. energy: -0.192 local terms energy: -170.106187 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -42.622 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: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -486.388541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.388541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.388541 (E_RNA) where: Base-Base interactions energy: -333.286 where: short stacking energy: -151.080 Base-Backbone interact. energy: 0.596 local terms energy: -153.698264 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -511.377123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.377123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.377123 (E_RNA) where: Base-Base interactions energy: -344.403 where: short stacking energy: -144.813 Base-Backbone interact. energy: -0.389 local terms energy: -166.585560 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -43.637 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: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -455.593295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.593295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.593295 (E_RNA) where: Base-Base interactions energy: -295.702 where: short stacking energy: -137.697 Base-Backbone interact. energy: 0.478 local terms energy: -161.476682 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -454.458571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.458571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.458571 (E_RNA) where: Base-Base interactions energy: -306.887 where: short stacking energy: -123.166 Base-Backbone interact. energy: -0.981 local terms energy: -146.590138 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -33.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -341.009272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.009272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.009272 (E_RNA) where: Base-Base interactions energy: -215.292 where: short stacking energy: -87.471 Base-Backbone interact. energy: -2.004 local terms energy: -123.713171 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -21.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -179.864180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.864180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.864180 (E_RNA) where: Base-Base interactions energy: -75.331 where: short stacking energy: -57.816 Base-Backbone interact. energy: -1.281 local terms energy: -103.252262 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -5.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -171.870339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.870339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.870339 (E_RNA) where: Base-Base interactions energy: -70.881 where: short stacking energy: -45.136 Base-Backbone interact. energy: 1.683 local terms energy: -102.672564 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -16.140 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: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -151.233444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.233444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.233444 (E_RNA) where: Base-Base interactions energy: -56.058 where: short stacking energy: -41.518 Base-Backbone interact. energy: -0.392 local terms energy: -96.648891 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -13.601 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: 1.865 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -554.990984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.990984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.990984 (E_RNA) where: Base-Base interactions energy: -392.930 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.177 local terms energy: -161.884025 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -563.109502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.109502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.109502 (E_RNA) where: Base-Base interactions energy: -385.108 where: short stacking energy: -173.504 Base-Backbone interact. energy: -0.683 local terms energy: -177.318111 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -38.146 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -54.174 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: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -519.786566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.786566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.786566 (E_RNA) where: Base-Base interactions energy: -343.368 where: short stacking energy: -136.679 Base-Backbone interact. energy: -0.842 local terms energy: -175.576576 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -480.499243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.499243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.499243 (E_RNA) where: Base-Base interactions energy: -322.990 where: short stacking energy: -128.991 Base-Backbone interact. energy: -0.028 local terms energy: -157.480292 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -482.136213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.136213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.136213 (E_RNA) where: Base-Base interactions energy: -315.075 where: short stacking energy: -137.915 Base-Backbone interact. energy: -0.719 local terms energy: -166.342283 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -417.941080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.941080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.941080 (E_RNA) where: Base-Base interactions energy: -271.689 where: short stacking energy: -119.495 Base-Backbone interact. energy: 3.691 local terms energy: -149.942641 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -28.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -343.714007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.714007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.714007 (E_RNA) where: Base-Base interactions energy: -203.115 where: short stacking energy: -92.591 Base-Backbone interact. energy: -1.023 local terms energy: -139.575832 where: bonds (distance) C4'-P energy: -36.022 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -16.949 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: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -174.021236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.021236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.021236 (E_RNA) where: Base-Base interactions energy: -77.376 where: short stacking energy: -62.006 Base-Backbone interact. energy: 0.608 local terms energy: -97.453109 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: 1.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -177.116009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.116009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.116009 (E_RNA) where: Base-Base interactions energy: -77.968 where: short stacking energy: -54.191 Base-Backbone interact. energy: -0.351 local terms energy: -98.797095 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: 3.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -139.831049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.831049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.831049 (E_RNA) where: Base-Base interactions energy: -45.503 where: short stacking energy: -29.066 Base-Backbone interact. energy: -0.217 local terms energy: -94.111284 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -13.178 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: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -559.069144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.069144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.069144 (E_RNA) where: Base-Base interactions energy: -378.975 where: short stacking energy: -156.079 Base-Backbone interact. energy: -0.295 local terms energy: -179.798719 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -562.212659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.212659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.212659 (E_RNA) where: Base-Base interactions energy: -382.629 where: short stacking energy: -173.427 Base-Backbone interact. energy: -0.931 local terms energy: -178.653412 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -52.168 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: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -514.313029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.313029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.313029 (E_RNA) where: Base-Base interactions energy: -346.406 where: short stacking energy: -151.135 Base-Backbone interact. energy: -0.406 local terms energy: -167.501614 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -47.550 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: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -485.116484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.116484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.116484 (E_RNA) where: Base-Base interactions energy: -328.561 where: short stacking energy: -140.646 Base-Backbone interact. energy: -0.196 local terms energy: -156.359274 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -482.312019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.312019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.312019 (E_RNA) where: Base-Base interactions energy: -336.937 where: short stacking energy: -138.744 Base-Backbone interact. energy: 0.873 local terms energy: -146.248047 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -408.715329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.715329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.715329 (E_RNA) where: Base-Base interactions energy: -271.257 where: short stacking energy: -114.726 Base-Backbone interact. energy: -0.283 local terms energy: -137.175909 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -29.097 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: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -323.292229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.292229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.292229 (E_RNA) where: Base-Base interactions energy: -222.716 where: short stacking energy: -87.866 Base-Backbone interact. energy: -1.048 local terms energy: -99.528636 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -9.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -174.094290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.094290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.094290 (E_RNA) where: Base-Base interactions energy: -72.346 where: short stacking energy: -54.873 Base-Backbone interact. energy: 0.218 local terms energy: -101.966405 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -3.870 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: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -180.520216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.520216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.520216 (E_RNA) where: Base-Base interactions energy: -65.382 where: short stacking energy: -40.879 Base-Backbone interact. energy: -0.919 local terms energy: -114.219085 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -4.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -166.939818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.939818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.939818 (E_RNA) where: Base-Base interactions energy: -61.150 where: short stacking energy: -50.050 Base-Backbone interact. energy: -0.438 local terms energy: -105.352073 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: 0.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -566.145458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.145458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.145458 (E_RNA) where: Base-Base interactions energy: -389.354 where: short stacking energy: -172.195 Base-Backbone interact. energy: -0.933 local terms energy: -175.858321 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -57.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -559.110824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.110824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.110824 (E_RNA) where: Base-Base interactions energy: -381.517 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.305 local terms energy: -177.288690 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -526.784554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.784554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.784554 (E_RNA) where: Base-Base interactions energy: -368.365 where: short stacking energy: -157.299 Base-Backbone interact. energy: -0.098 local terms energy: -158.320840 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -458.630633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.630633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.630633 (E_RNA) where: Base-Base interactions energy: -288.339 where: short stacking energy: -128.820 Base-Backbone interact. energy: -0.517 local terms energy: -169.774399 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -471.967745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.967745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.967745 (E_RNA) where: Base-Base interactions energy: -316.770 where: short stacking energy: -136.007 Base-Backbone interact. energy: 1.965 local terms energy: -157.162560 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -416.489636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.489636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.489636 (E_RNA) where: Base-Base interactions energy: -281.956 where: short stacking energy: -117.669 Base-Backbone interact. energy: 2.234 local terms energy: -136.767826 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -271.813833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.813833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.813833 (E_RNA) where: Base-Base interactions energy: -153.668 where: short stacking energy: -76.301 Base-Backbone interact. energy: -0.564 local terms energy: -117.669029 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -16.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -177.753158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.753158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.753158 (E_RNA) where: Base-Base interactions energy: -75.612 where: short stacking energy: -50.824 Base-Backbone interact. energy: -0.318 local terms energy: -101.823602 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -19.453 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: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -188.917019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.917019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.917019 (E_RNA) where: Base-Base interactions energy: -100.872 where: short stacking energy: -40.128 Base-Backbone interact. energy: -1.653 local terms energy: -86.391949 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -7.565 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: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -151.819621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.819621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.819621 (E_RNA) where: Base-Base interactions energy: -54.524 where: short stacking energy: -40.159 Base-Backbone interact. energy: -0.459 local terms energy: -96.835855 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -6.015 tors. eta vs tors. theta energy: 2.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -578.180557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.180557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.180557 (E_RNA) where: Base-Base interactions energy: -391.569 where: short stacking energy: -167.041 Base-Backbone interact. energy: -0.435 local terms energy: -186.177134 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -34.444 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -56.106 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: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -540.277570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.277570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.277570 (E_RNA) where: Base-Base interactions energy: -358.448 where: short stacking energy: -156.551 Base-Backbone interact. energy: -0.138 local terms energy: -181.691392 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -523.611273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.611273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.611273 (E_RNA) where: Base-Base interactions energy: -359.580 where: short stacking energy: -152.326 Base-Backbone interact. energy: -0.044 local terms energy: -163.987262 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -517.044656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.044656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.044656 (E_RNA) where: Base-Base interactions energy: -349.473 where: short stacking energy: -144.935 Base-Backbone interact. energy: -0.213 local terms energy: -167.358734 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -37.011 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -460.996121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.996121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.996121 (E_RNA) where: Base-Base interactions energy: -332.378 where: short stacking energy: -138.881 Base-Backbone interact. energy: -0.536 local terms energy: -128.081833 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -30.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -444.853160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.853160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.853160 (E_RNA) where: Base-Base interactions energy: -297.862 where: short stacking energy: -135.850 Base-Backbone interact. energy: -0.345 local terms energy: -146.646792 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -278.953747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.953747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.953747 (E_RNA) where: Base-Base interactions energy: -154.969 where: short stacking energy: -82.173 Base-Backbone interact. energy: 0.772 local terms energy: -124.756849 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -14.263 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: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -199.253204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.253204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.253204 (E_RNA) where: Base-Base interactions energy: -88.947 where: short stacking energy: -78.684 Base-Backbone interact. energy: -0.103 local terms energy: -110.203294 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -9.051 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: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -148.961016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.961016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.961016 (E_RNA) where: Base-Base interactions energy: -50.364 where: short stacking energy: -44.915 Base-Backbone interact. energy: -0.028 local terms energy: -98.583426 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: 1.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -142.118947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.118947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.118947 (E_RNA) where: Base-Base interactions energy: -40.732 where: short stacking energy: -34.163 Base-Backbone interact. energy: -1.392 local terms energy: -99.995088 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: 1.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -567.976770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.976770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.976770 (E_RNA) where: Base-Base interactions energy: -387.432 where: short stacking energy: -154.061 Base-Backbone interact. energy: -0.341 local terms energy: -180.203520 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -55.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -545.221004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.221004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.221004 (E_RNA) where: Base-Base interactions energy: -362.023 where: short stacking energy: -151.013 Base-Backbone interact. energy: -0.412 local terms energy: -182.785450 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -47.622 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: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -529.345084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.345084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.345084 (E_RNA) where: Base-Base interactions energy: -360.497 where: short stacking energy: -152.504 Base-Backbone interact. energy: -0.107 local terms energy: -168.972890 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -494.367071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.367071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.367071 (E_RNA) where: Base-Base interactions energy: -334.586 where: short stacking energy: -145.934 Base-Backbone interact. energy: -0.941 local terms energy: -158.840668 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -432.710820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.710820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.710820 (E_RNA) where: Base-Base interactions energy: -284.722 where: short stacking energy: -137.887 Base-Backbone interact. energy: 0.118 local terms energy: -148.106596 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -423.110142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.110142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.110142 (E_RNA) where: Base-Base interactions energy: -276.818 where: short stacking energy: -119.538 Base-Backbone interact. energy: -0.591 local terms energy: -145.700774 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -314.825778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.825778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.825778 (E_RNA) where: Base-Base interactions energy: -184.831 where: short stacking energy: -93.170 Base-Backbone interact. energy: 1.262 local terms energy: -131.256376 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -20.284 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: 418 Temperature: 1.250000 Total energy: -168.757520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.757520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.757520 (E_RNA) where: Base-Base interactions energy: -53.038 where: short stacking energy: -49.400 Base-Backbone interact. energy: -0.652 local terms energy: -115.067283 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -15.909 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: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -167.095355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.095355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.095355 (E_RNA) where: Base-Base interactions energy: -58.130 where: short stacking energy: -57.453 Base-Backbone interact. energy: -1.407 local terms energy: -107.558384 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -4.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -157.718476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.718476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.718476 (E_RNA) where: Base-Base interactions energy: -44.482 where: short stacking energy: -39.021 Base-Backbone interact. energy: -2.463 local terms energy: -110.783883 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -0.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -576.866690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.866690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.866690 (E_RNA) where: Base-Base interactions energy: -398.883 where: short stacking energy: -165.196 Base-Backbone interact. energy: -0.079 local terms energy: -177.905152 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -541.110773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.110773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.110773 (E_RNA) where: Base-Base interactions energy: -372.402 where: short stacking energy: -157.637 Base-Backbone interact. energy: -0.079 local terms energy: -168.629348 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -523.008507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.008507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.008507 (E_RNA) where: Base-Base interactions energy: -354.106 where: short stacking energy: -151.846 Base-Backbone interact. energy: -0.178 local terms energy: -168.725237 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -489.165643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.165643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.165643 (E_RNA) where: Base-Base interactions energy: -325.185 where: short stacking energy: -136.493 Base-Backbone interact. energy: -1.148 local terms energy: -162.832393 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -43.709 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: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -459.290714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.290714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.290714 (E_RNA) where: Base-Base interactions energy: -293.984 where: short stacking energy: -119.306 Base-Backbone interact. energy: -0.431 local terms energy: -164.875686 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -419.340798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.340798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.340798 (E_RNA) where: Base-Base interactions energy: -279.468 where: short stacking energy: -115.955 Base-Backbone interact. energy: -0.216 local terms energy: -139.656827 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -301.884594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.884594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.884594 (E_RNA) where: Base-Base interactions energy: -164.871 where: short stacking energy: -86.543 Base-Backbone interact. energy: -0.041 local terms energy: -136.972110 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -19.694 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: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -245.209719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.209719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.209719 (E_RNA) where: Base-Base interactions energy: -134.371 where: short stacking energy: -70.647 Base-Backbone interact. energy: 0.006 local terms energy: -110.845074 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -7.935 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: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -160.026505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.026505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.026505 (E_RNA) where: Base-Base interactions energy: -55.488 where: short stacking energy: -51.520 Base-Backbone interact. energy: 0.462 local terms energy: -105.432080 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -10.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -175.840478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.840478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.840478 (E_RNA) where: Base-Base interactions energy: -89.470 where: short stacking energy: -54.314 Base-Backbone interact. energy: 0.877 local terms energy: -87.247600 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: 2.884 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: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -569.268902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.268902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.268902 (E_RNA) where: Base-Base interactions energy: -397.438 where: short stacking energy: -161.396 Base-Backbone interact. energy: 0.403 local terms energy: -172.234689 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -44.063 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: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -534.046076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.046076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.046076 (E_RNA) where: Base-Base interactions energy: -371.884 where: short stacking energy: -151.288 Base-Backbone interact. energy: -0.274 local terms energy: -161.888880 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -43.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -501.056750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.056750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.056750 (E_RNA) where: Base-Base interactions energy: -320.923 where: short stacking energy: -147.224 Base-Backbone interact. energy: -0.359 local terms energy: -179.774844 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -500.865547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.865547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.865547 (E_RNA) where: Base-Base interactions energy: -336.921 where: short stacking energy: -145.828 Base-Backbone interact. energy: -1.513 local terms energy: -162.431203 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -36.002 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -444.358667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.358667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.358667 (E_RNA) where: Base-Base interactions energy: -288.525 where: short stacking energy: -122.300 Base-Backbone interact. energy: -0.889 local terms energy: -155.145259 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -23.233 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: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -433.061421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.061421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.061421 (E_RNA) where: Base-Base interactions energy: -296.895 where: short stacking energy: -110.351 Base-Backbone interact. energy: -0.580 local terms energy: -135.586408 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -31.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -287.459616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.459616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.459616 (E_RNA) where: Base-Base interactions energy: -162.582 where: short stacking energy: -74.407 Base-Backbone interact. energy: -1.765 local terms energy: -123.113227 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -16.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -315.647463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.647463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.647463 (E_RNA) where: Base-Base interactions energy: -184.274 where: short stacking energy: -93.314 Base-Backbone interact. energy: -0.282 local terms energy: -132.517451 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -13.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -163.452586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.452586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.452586 (E_RNA) where: Base-Base interactions energy: -77.925 where: short stacking energy: -47.447 Base-Backbone interact. energy: 1.054 local terms energy: -86.581391 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: 1.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -163.447996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.447996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.447996 (E_RNA) where: Base-Base interactions energy: -65.401 where: short stacking energy: -60.709 Base-Backbone interact. energy: 2.109 local terms energy: -100.155764 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -3.805 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: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -555.449909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.449909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.449909 (E_RNA) where: Base-Base interactions energy: -377.289 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.236 local terms energy: -177.925021 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -512.003834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.003834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.003834 (E_RNA) where: Base-Base interactions energy: -336.509 where: short stacking energy: -134.266 Base-Backbone interact. energy: 1.077 local terms energy: -176.571168 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -37.910 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -541.035964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.035964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.035964 (E_RNA) where: Base-Base interactions energy: -374.399 where: short stacking energy: -151.290 Base-Backbone interact. energy: -0.561 local terms energy: -166.077817 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -505.495212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.495212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.495212 (E_RNA) where: Base-Base interactions energy: -339.081 where: short stacking energy: -152.464 Base-Backbone interact. energy: -0.518 local terms energy: -165.896304 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -466.915898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.915898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.915898 (E_RNA) where: Base-Base interactions energy: -313.789 where: short stacking energy: -139.090 Base-Backbone interact. energy: -0.132 local terms energy: -152.994496 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -20.744 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: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -412.314460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.314460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.314460 (E_RNA) where: Base-Base interactions energy: -270.758 where: short stacking energy: -114.032 Base-Backbone interact. energy: -0.338 local terms energy: -141.219155 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -311.254761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.254761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.254761 (E_RNA) where: Base-Base interactions energy: -191.485 where: short stacking energy: -94.936 Base-Backbone interact. energy: -0.366 local terms energy: -119.403762 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -14.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -262.994961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.994961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.994961 (E_RNA) where: Base-Base interactions energy: -150.605 where: short stacking energy: -76.279 Base-Backbone interact. energy: -0.140 local terms energy: -112.249321 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -13.917 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: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -172.288824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.288824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.288824 (E_RNA) where: Base-Base interactions energy: -80.998 where: short stacking energy: -62.817 Base-Backbone interact. energy: 0.726 local terms energy: -92.017160 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -20.030 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: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -152.760279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.760279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.760279 (E_RNA) where: Base-Base interactions energy: -50.007 where: short stacking energy: -39.768 Base-Backbone interact. energy: -1.069 local terms energy: -101.685203 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -4.765 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: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -576.494295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.494295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.494295 (E_RNA) where: Base-Base interactions energy: -399.744 where: short stacking energy: -166.470 Base-Backbone interact. energy: -0.073 local terms energy: -176.677082 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -53.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -537.271973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.271973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.271973 (E_RNA) where: Base-Base interactions energy: -360.628 where: short stacking energy: -154.285 Base-Backbone interact. energy: -0.231 local terms energy: -176.412366 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -534.086116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.086116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.086116 (E_RNA) where: Base-Base interactions energy: -363.967 where: short stacking energy: -157.872 Base-Backbone interact. energy: -0.111 local terms energy: -170.008393 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -510.142320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.142320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.142320 (E_RNA) where: Base-Base interactions energy: -351.672 where: short stacking energy: -141.651 Base-Backbone interact. energy: -0.610 local terms energy: -157.959566 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -40.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -459.015512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.015512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.015512 (E_RNA) where: Base-Base interactions energy: -295.226 where: short stacking energy: -124.806 Base-Backbone interact. energy: -0.163 local terms energy: -163.626291 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -422.642644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.642644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.642644 (E_RNA) where: Base-Base interactions energy: -270.710 where: short stacking energy: -117.646 Base-Backbone interact. energy: -0.240 local terms energy: -151.692526 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -31.111 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: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -290.145110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.145110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.145110 (E_RNA) where: Base-Base interactions energy: -177.556 where: short stacking energy: -87.642 Base-Backbone interact. energy: -0.151 local terms energy: -113.595693 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -17.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -262.701286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.701286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.701286 (E_RNA) where: Base-Base interactions energy: -137.354 where: short stacking energy: -68.494 Base-Backbone interact. energy: 0.665 local terms energy: -126.012938 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -11.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -179.020754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.020754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.020754 (E_RNA) where: Base-Base interactions energy: -80.895 where: short stacking energy: -54.537 Base-Backbone interact. energy: 1.415 local terms energy: -100.547489 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: -5.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -153.642267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.642267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.642267 (E_RNA) where: Base-Base interactions energy: -50.060 where: short stacking energy: -42.607 Base-Backbone interact. energy: 3.446 local terms energy: -107.109878 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -8.999 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: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -564.834121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.834121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.834121 (E_RNA) where: Base-Base interactions energy: -390.495 where: short stacking energy: -165.089 Base-Backbone interact. energy: -0.022 local terms energy: -174.317058 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -52.951 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: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -532.372847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.372847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.372847 (E_RNA) where: Base-Base interactions energy: -348.503 where: short stacking energy: -154.604 Base-Backbone interact. energy: -2.690 local terms energy: -181.179825 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -49.939 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: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -492.598203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.598203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.598203 (E_RNA) where: Base-Base interactions energy: -328.808 where: short stacking energy: -140.183 Base-Backbone interact. energy: -0.498 local terms energy: -163.292523 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -41.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -521.166265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.166265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.166265 (E_RNA) where: Base-Base interactions energy: -360.196 where: short stacking energy: -135.117 Base-Backbone interact. energy: 0.191 local terms energy: -161.161171 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -456.097399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.097399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.097399 (E_RNA) where: Base-Base interactions energy: -310.371 where: short stacking energy: -130.315 Base-Backbone interact. energy: -0.228 local terms energy: -147.124670 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -414.779634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.779634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.779634 (E_RNA) where: Base-Base interactions energy: -276.090 where: short stacking energy: -122.666 Base-Backbone interact. energy: -0.912 local terms energy: -137.777715 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -28.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -288.973668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.973668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.973668 (E_RNA) where: Base-Base interactions energy: -171.736 where: short stacking energy: -87.933 Base-Backbone interact. energy: -0.817 local terms energy: -116.421091 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -15.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -260.566302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.566302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.566302 (E_RNA) where: Base-Base interactions energy: -141.320 where: short stacking energy: -79.127 Base-Backbone interact. energy: -0.460 local terms energy: -118.786038 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -20.481 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: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -161.334178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.334178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.334178 (E_RNA) where: Base-Base interactions energy: -63.498 where: short stacking energy: -42.777 Base-Backbone interact. energy: 3.418 local terms energy: -101.253843 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: 2.785 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: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -149.235666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.235666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.235666 (E_RNA) where: Base-Base interactions energy: -53.739 where: short stacking energy: -34.103 Base-Backbone interact. energy: -1.844 local terms energy: -93.652242 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: 3.704 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: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -552.205486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.205486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.205486 (E_RNA) where: Base-Base interactions energy: -373.106 where: short stacking energy: -156.828 Base-Backbone interact. energy: -0.327 local terms energy: -178.773343 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -528.402594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.402594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.402594 (E_RNA) where: Base-Base interactions energy: -349.754 where: short stacking energy: -150.030 Base-Backbone interact. energy: -0.682 local terms energy: -177.966725 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -21.378 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: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -527.343413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.343413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.343413 (E_RNA) where: Base-Base interactions energy: -369.106 where: short stacking energy: -145.355 Base-Backbone interact. energy: -1.164 local terms energy: -157.072988 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -45.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -502.744429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.744429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.744429 (E_RNA) where: Base-Base interactions energy: -331.737 where: short stacking energy: -145.173 Base-Backbone interact. energy: -0.282 local terms energy: -170.899369 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -44.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -460.765399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.765399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.765399 (E_RNA) where: Base-Base interactions energy: -315.472 where: short stacking energy: -134.631 Base-Backbone interact. energy: -0.912 local terms energy: -144.381037 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -32.675 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: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -420.634317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.634317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.634317 (E_RNA) where: Base-Base interactions energy: -279.986 where: short stacking energy: -123.832 Base-Backbone interact. energy: 3.697 local terms energy: -144.344927 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -280.671581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.671581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.671581 (E_RNA) where: Base-Base interactions energy: -148.161 where: short stacking energy: -77.372 Base-Backbone interact. energy: -0.566 local terms energy: -131.944401 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -12.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -266.629011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.629011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.629011 (E_RNA) where: Base-Base interactions energy: -145.924 where: short stacking energy: -77.690 Base-Backbone interact. energy: -0.306 local terms energy: -120.399173 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -13.139 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: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -160.828091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.828091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.828091 (E_RNA) where: Base-Base interactions energy: -64.629 where: short stacking energy: -46.419 Base-Backbone interact. energy: 1.113 local terms energy: -97.312184 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: 0.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -156.385018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.385018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.385018 (E_RNA) where: Base-Base interactions energy: -75.574 where: short stacking energy: -43.754 Base-Backbone interact. energy: 2.667 local terms energy: -83.477908 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: 5.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -543.677715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.677715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.677715 (E_RNA) where: Base-Base interactions energy: -364.934 where: short stacking energy: -166.710 Base-Backbone interact. energy: -1.134 local terms energy: -177.609475 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -39.101 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -44.070 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: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -548.338454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.338454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.338454 (E_RNA) where: Base-Base interactions energy: -386.916 where: short stacking energy: -154.327 Base-Backbone interact. energy: -0.091 local terms energy: -161.331546 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -45.255 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: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -519.741518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.741518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.741518 (E_RNA) where: Base-Base interactions energy: -347.455 where: short stacking energy: -160.162 Base-Backbone interact. energy: -1.034 local terms energy: -171.252768 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -458.955926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.955926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.955926 (E_RNA) where: Base-Base interactions energy: -310.507 where: short stacking energy: -138.321 Base-Backbone interact. energy: -1.221 local terms energy: -147.227725 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -31.167 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: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -474.767880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.767880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.767880 (E_RNA) where: Base-Base interactions energy: -314.045 where: short stacking energy: -146.879 Base-Backbone interact. energy: -0.022 local terms energy: -160.700783 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -44.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -451.592904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.592904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.592904 (E_RNA) where: Base-Base interactions energy: -301.399 where: short stacking energy: -125.912 Base-Backbone interact. energy: -0.335 local terms energy: -149.859170 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -26.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -297.787806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.787806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.787806 (E_RNA) where: Base-Base interactions energy: -190.473 where: short stacking energy: -92.838 Base-Backbone interact. energy: 0.638 local terms energy: -107.953306 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -5.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -260.205341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.205341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.205341 (E_RNA) where: Base-Base interactions energy: -143.070 where: short stacking energy: -74.955 Base-Backbone interact. energy: 2.305 local terms energy: -119.440537 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -16.796 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: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -162.591863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.591863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.591863 (E_RNA) where: Base-Base interactions energy: -74.749 where: short stacking energy: -54.641 Base-Backbone interact. energy: 0.433 local terms energy: -88.275499 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: 4.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -151.553008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.553008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.553008 (E_RNA) where: Base-Base interactions energy: -47.191 where: short stacking energy: -41.878 Base-Backbone interact. energy: -0.542 local terms energy: -103.820377 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -0.438 tors. eta vs tors. theta energy: -4.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -553.211544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.211544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.211544 (E_RNA) where: Base-Base interactions energy: -381.028 where: short stacking energy: -152.749 Base-Backbone interact. energy: -0.326 local terms energy: -171.857348 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -42.632 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: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -533.170103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.170103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.170103 (E_RNA) where: Base-Base interactions energy: -363.145 where: short stacking energy: -146.676 Base-Backbone interact. energy: -0.366 local terms energy: -169.950087 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -526.227924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.227924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.227924 (E_RNA) where: Base-Base interactions energy: -354.920 where: short stacking energy: -157.313 Base-Backbone interact. energy: -0.000 local terms energy: -171.307341 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -454.828240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.828240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.828240 (E_RNA) where: Base-Base interactions energy: -287.497 where: short stacking energy: -128.217 Base-Backbone interact. energy: 0.705 local terms energy: -168.035969 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -37.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -474.699115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.699115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.699115 (E_RNA) where: Base-Base interactions energy: -308.201 where: short stacking energy: -135.629 Base-Backbone interact. energy: -0.468 local terms energy: -166.030043 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -446.997387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.997387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.997387 (E_RNA) where: Base-Base interactions energy: -308.069 where: short stacking energy: -118.816 Base-Backbone interact. energy: -0.351 local terms energy: -138.576782 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -33.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -276.723141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.723141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.723141 (E_RNA) where: Base-Base interactions energy: -160.111 where: short stacking energy: -81.009 Base-Backbone interact. energy: 1.771 local terms energy: -118.382420 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -18.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -278.745235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.745235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.745235 (E_RNA) where: Base-Base interactions energy: -175.077 where: short stacking energy: -65.148 Base-Backbone interact. energy: 2.047 local terms energy: -105.714683 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -11.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -161.789308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.789308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.789308 (E_RNA) where: Base-Base interactions energy: -57.945 where: short stacking energy: -44.427 Base-Backbone interact. energy: -1.583 local terms energy: -102.261765 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -9.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -148.744231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.744231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.744231 (E_RNA) where: Base-Base interactions energy: -52.001 where: short stacking energy: -40.228 Base-Backbone interact. energy: -1.090 local terms energy: -95.652603 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -15.242 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: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -567.926227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.926227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.926227 (E_RNA) where: Base-Base interactions energy: -396.102 where: short stacking energy: -156.528 Base-Backbone interact. energy: -0.483 local terms energy: -171.341136 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -520.601022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.601022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.601022 (E_RNA) where: Base-Base interactions energy: -355.981 where: short stacking energy: -142.937 Base-Backbone interact. energy: 1.326 local terms energy: -165.945896 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -41.683 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: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -524.213454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.213454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.213454 (E_RNA) where: Base-Base interactions energy: -349.258 where: short stacking energy: -162.731 Base-Backbone interact. energy: -0.037 local terms energy: -174.919067 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -34.312 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -44.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -467.720062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.720062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.720062 (E_RNA) where: Base-Base interactions energy: -312.256 where: short stacking energy: -135.099 Base-Backbone interact. energy: -0.530 local terms energy: -154.933763 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -34.382 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: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -470.520234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.520234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.520234 (E_RNA) where: Base-Base interactions energy: -314.967 where: short stacking energy: -144.994 Base-Backbone interact. energy: -1.325 local terms energy: -154.655973 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -426.175689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.175689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.175689 (E_RNA) where: Base-Base interactions energy: -292.688 where: short stacking energy: -130.682 Base-Backbone interact. energy: -1.112 local terms energy: -132.598674 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -29.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -295.094502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.094502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.094502 (E_RNA) where: Base-Base interactions energy: -171.732 where: short stacking energy: -78.427 Base-Backbone interact. energy: -0.924 local terms energy: -122.438743 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -13.360 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: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -255.950234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.950234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.950234 (E_RNA) where: Base-Base interactions energy: -145.542 where: short stacking energy: -77.036 Base-Backbone interact. energy: 3.337 local terms energy: -113.745730 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -9.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -163.225098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.225098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.225098 (E_RNA) where: Base-Base interactions energy: -56.309 where: short stacking energy: -45.422 Base-Backbone interact. energy: -0.213 local terms energy: -106.703469 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -2.469 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: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -150.210918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.210918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.210918 (E_RNA) where: Base-Base interactions energy: -57.754 where: short stacking energy: -37.791 Base-Backbone interact. energy: 2.960 local terms energy: -96.928106 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -3.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -562.252742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.252742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.252742 (E_RNA) where: Base-Base interactions energy: -388.692 where: short stacking energy: -158.280 Base-Backbone interact. energy: -0.381 local terms energy: -173.179765 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -50.041 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: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -547.690157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.690157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.690157 (E_RNA) where: Base-Base interactions energy: -368.400 where: short stacking energy: -157.309 Base-Backbone interact. energy: -0.275 local terms energy: -179.035514 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -38.020 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -516.092826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.092826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.092826 (E_RNA) where: Base-Base interactions energy: -344.012 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.006 local terms energy: -172.074775 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -53.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -461.777150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.777150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.777150 (E_RNA) where: Base-Base interactions energy: -308.829 where: short stacking energy: -130.343 Base-Backbone interact. energy: -0.004 local terms energy: -153.293031 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -445.044499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.044499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.044499 (E_RNA) where: Base-Base interactions energy: -296.493 where: short stacking energy: -132.636 Base-Backbone interact. energy: 0.696 local terms energy: -149.247968 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -29.428 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: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -461.698775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.698775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.698775 (E_RNA) where: Base-Base interactions energy: -297.572 where: short stacking energy: -144.961 Base-Backbone interact. energy: -0.123 local terms energy: -164.002861 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -49.320 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: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -308.132387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.132387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.132387 (E_RNA) where: Base-Base interactions energy: -183.284 where: short stacking energy: -85.736 Base-Backbone interact. energy: -0.329 local terms energy: -124.518929 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -18.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -261.409347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.409347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.409347 (E_RNA) where: Base-Base interactions energy: -149.179 where: short stacking energy: -75.367 Base-Backbone interact. energy: 1.380 local terms energy: -113.609464 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -9.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -162.271874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.271874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.271874 (E_RNA) where: Base-Base interactions energy: -67.798 where: short stacking energy: -46.158 Base-Backbone interact. energy: 1.163 local terms energy: -95.982026 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: 0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -147.516376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.516376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.516376 (E_RNA) where: Base-Base interactions energy: -64.983 where: short stacking energy: -46.610 Base-Backbone interact. energy: -0.985 local terms energy: -81.547662 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: 1.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -558.591466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.591466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.591466 (E_RNA) where: Base-Base interactions energy: -378.533 where: short stacking energy: -155.782 Base-Backbone interact. energy: -0.252 local terms energy: -179.806590 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -554.073258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.073258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.073258 (E_RNA) where: Base-Base interactions energy: -374.432 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.044 local terms energy: -179.597602 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -53.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -519.810796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.810796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.810796 (E_RNA) where: Base-Base interactions energy: -351.984 where: short stacking energy: -160.772 Base-Backbone interact. energy: -0.006 local terms energy: -167.821014 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -465.009031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.009031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.009031 (E_RNA) where: Base-Base interactions energy: -307.255 where: short stacking energy: -122.467 Base-Backbone interact. energy: -0.127 local terms energy: -157.627149 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -34.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -453.159748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.159748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.159748 (E_RNA) where: Base-Base interactions energy: -303.424 where: short stacking energy: -130.577 Base-Backbone interact. energy: -0.279 local terms energy: -149.456631 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -35.544 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -33.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -451.488635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.488635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.488635 (E_RNA) where: Base-Base interactions energy: -300.625 where: short stacking energy: -127.234 Base-Backbone interact. energy: -0.159 local terms energy: -150.704881 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -37.662 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: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -278.447392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.447392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.447392 (E_RNA) where: Base-Base interactions energy: -165.244 where: short stacking energy: -79.613 Base-Backbone interact. energy: -0.908 local terms energy: -112.582580 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -12.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -219.654463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.654463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.654463 (E_RNA) where: Base-Base interactions energy: -104.486 where: short stacking energy: -59.735 Base-Backbone interact. energy: -0.831 local terms energy: -114.337095 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -4.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -159.062501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.062501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.062501 (E_RNA) where: Base-Base interactions energy: -53.292 where: short stacking energy: -49.272 Base-Backbone interact. energy: 3.869 local terms energy: -109.639044 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -7.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -152.680271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.680271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.680271 (E_RNA) where: Base-Base interactions energy: -52.369 where: short stacking energy: -33.789 Base-Backbone interact. energy: 0.312 local terms energy: -100.623415 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: 6.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -561.663521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.663521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.663521 (E_RNA) where: Base-Base interactions energy: -385.179 where: short stacking energy: -165.113 Base-Backbone interact. energy: -0.349 local terms energy: -176.563078 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -56.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -541.354870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.354870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.354870 (E_RNA) where: Base-Base interactions energy: -370.876 where: short stacking energy: -151.326 Base-Backbone interact. energy: -0.352 local terms energy: -170.126767 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -518.725036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.725036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.725036 (E_RNA) where: Base-Base interactions energy: -352.523 where: short stacking energy: -140.343 Base-Backbone interact. energy: -0.128 local terms energy: -166.073843 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -468.400485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.400485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.400485 (E_RNA) where: Base-Base interactions energy: -315.160 where: short stacking energy: -132.916 Base-Backbone interact. energy: -0.186 local terms energy: -153.054442 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -455.508484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.508484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.508484 (E_RNA) where: Base-Base interactions energy: -305.145 where: short stacking energy: -140.311 Base-Backbone interact. energy: 3.063 local terms energy: -153.426876 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -23.157 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: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -459.546085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.546085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.546085 (E_RNA) where: Base-Base interactions energy: -310.552 where: short stacking energy: -129.076 Base-Backbone interact. energy: -1.280 local terms energy: -147.713930 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -30.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -274.458398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.458398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.458398 (E_RNA) where: Base-Base interactions energy: -144.585 where: short stacking energy: -74.434 Base-Backbone interact. energy: -0.659 local terms energy: -129.377278 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -20.519 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: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -283.097145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.097145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.097145 (E_RNA) where: Base-Base interactions energy: -160.870 where: short stacking energy: -69.543 Base-Backbone interact. energy: 1.212 local terms energy: -123.569320 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -7.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -158.819972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.819972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.819972 (E_RNA) where: Base-Base interactions energy: -71.122 where: short stacking energy: -41.234 Base-Backbone interact. energy: 0.403 local terms energy: -88.100986 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: 2.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -151.402150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.402150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.402150 (E_RNA) where: Base-Base interactions energy: -52.298 where: short stacking energy: -40.634 Base-Backbone interact. energy: -0.226 local terms energy: -98.877816 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: 3.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -557.253051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.253051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.253051 (E_RNA) where: Base-Base interactions energy: -382.629 where: short stacking energy: -164.143 Base-Backbone interact. energy: 0.631 local terms energy: -176.086169 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -25.388 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: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -540.347623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.347623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.347623 (E_RNA) where: Base-Base interactions energy: -371.566 where: short stacking energy: -155.695 Base-Backbone interact. energy: -0.230 local terms energy: -168.551928 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -515.546720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.546720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.546720 (E_RNA) where: Base-Base interactions energy: -347.864 where: short stacking energy: -149.064 Base-Backbone interact. energy: 1.263 local terms energy: -168.945620 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -49.212 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: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -473.264554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.264554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.264554 (E_RNA) where: Base-Base interactions energy: -321.007 where: short stacking energy: -142.788 Base-Backbone interact. energy: -0.107 local terms energy: -152.150850 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -18.319 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: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -449.606459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.606459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.606459 (E_RNA) where: Base-Base interactions energy: -302.514 where: short stacking energy: -125.416 Base-Backbone interact. energy: -1.136 local terms energy: -147.044113 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -34.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -420.115921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.115921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.115921 (E_RNA) where: Base-Base interactions energy: -275.331 where: short stacking energy: -124.759 Base-Backbone interact. energy: -0.115 local terms energy: -144.669818 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -31.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -295.484505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.484505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.484505 (E_RNA) where: Base-Base interactions energy: -165.071 where: short stacking energy: -89.390 Base-Backbone interact. energy: -0.629 local terms energy: -129.784284 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -23.969 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: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -182.193773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.193773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.193773 (E_RNA) where: Base-Base interactions energy: -71.824 where: short stacking energy: -46.004 Base-Backbone interact. energy: 0.179 local terms energy: -110.548422 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -12.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -257.892669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.892669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.892669 (E_RNA) where: Base-Base interactions energy: -147.108 where: short stacking energy: -71.181 Base-Backbone interact. energy: -1.016 local terms energy: -109.768826 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -8.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -148.306399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.306399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.306399 (E_RNA) where: Base-Base interactions energy: -40.138 where: short stacking energy: -32.242 Base-Backbone interact. energy: 0.012 local terms energy: -108.180026 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: 6.055 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: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -551.240636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.240636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.240636 (E_RNA) where: Base-Base interactions energy: -379.019 where: short stacking energy: -167.643 Base-Backbone interact. energy: -0.135 local terms energy: -172.086612 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -52.128 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: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -547.015082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.015082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.015082 (E_RNA) where: Base-Base interactions energy: -383.561 where: short stacking energy: -158.255 Base-Backbone interact. energy: 0.502 local terms energy: -163.956759 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -532.206384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.206384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.206384 (E_RNA) where: Base-Base interactions energy: -357.447 where: short stacking energy: -151.594 Base-Backbone interact. energy: -0.153 local terms energy: -174.606796 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -475.176012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.176012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.176012 (E_RNA) where: Base-Base interactions energy: -308.598 where: short stacking energy: -140.730 Base-Backbone interact. energy: 1.638 local terms energy: -168.216051 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -471.222516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.222516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.222516 (E_RNA) where: Base-Base interactions energy: -323.996 where: short stacking energy: -139.598 Base-Backbone interact. energy: -0.154 local terms energy: -147.071790 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -30.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -420.030908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.030908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.030908 (E_RNA) where: Base-Base interactions energy: -271.714 where: short stacking energy: -122.103 Base-Backbone interact. energy: 0.458 local terms energy: -148.775202 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -28.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -273.075355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.075355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.075355 (E_RNA) where: Base-Base interactions energy: -141.852 where: short stacking energy: -79.918 Base-Backbone interact. energy: 1.294 local terms energy: -132.517396 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -13.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -175.668978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.668978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.668978 (E_RNA) where: Base-Base interactions energy: -74.122 where: short stacking energy: -41.050 Base-Backbone interact. energy: 1.322 local terms energy: -102.869599 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -9.980 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: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -251.237507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.237507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.237507 (E_RNA) where: Base-Base interactions energy: -143.210 where: short stacking energy: -80.599 Base-Backbone interact. energy: -0.825 local terms energy: -107.202333 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -12.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -143.597170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.597170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.597170 (E_RNA) where: Base-Base interactions energy: -47.008 where: short stacking energy: -30.066 Base-Backbone interact. energy: -0.070 local terms energy: -96.519083 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -12.297 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: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -555.164930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.164930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.164930 (E_RNA) where: Base-Base interactions energy: -378.125 where: short stacking energy: -154.072 Base-Backbone interact. energy: -0.222 local terms energy: -176.818060 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -44.118 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: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -542.458653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.458653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.458653 (E_RNA) where: Base-Base interactions energy: -360.406 where: short stacking energy: -163.361 Base-Backbone interact. energy: 0.082 local terms energy: -182.134938 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -541.086413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.086413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.086413 (E_RNA) where: Base-Base interactions energy: -372.311 where: short stacking energy: -157.113 Base-Backbone interact. energy: 0.416 local terms energy: -169.923798 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -46.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -478.822216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.822216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.822216 (E_RNA) where: Base-Base interactions energy: -327.085 where: short stacking energy: -139.164 Base-Backbone interact. energy: -0.078 local terms energy: -151.898601 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -504.179663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.179663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.179663 (E_RNA) where: Base-Base interactions energy: -336.032 where: short stacking energy: -135.113 Base-Backbone interact. energy: -0.776 local terms energy: -167.371141 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -445.551606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.551606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.551606 (E_RNA) where: Base-Base interactions energy: -314.805 where: short stacking energy: -121.038 Base-Backbone interact. energy: 1.685 local terms energy: -132.431671 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -26.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -291.755443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.755443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.755443 (E_RNA) where: Base-Base interactions energy: -161.176 where: short stacking energy: -83.681 Base-Backbone interact. energy: 0.023 local terms energy: -130.603001 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -18.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -286.885889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.885889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.885889 (E_RNA) where: Base-Base interactions energy: -171.361 where: short stacking energy: -74.250 Base-Backbone interact. energy: -0.385 local terms energy: -115.140057 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -8.732 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: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -158.896008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.896008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.896008 (E_RNA) where: Base-Base interactions energy: -65.900 where: short stacking energy: -38.302 Base-Backbone interact. energy: -1.073 local terms energy: -92.512170 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: 9.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -175.744679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.744679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.744679 (E_RNA) where: Base-Base interactions energy: -82.642 where: short stacking energy: -49.376 Base-Backbone interact. energy: -0.654 local terms energy: -92.560695 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -4.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -552.966475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.966475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.966475 (E_RNA) where: Base-Base interactions energy: -389.541 where: short stacking energy: -153.355 Base-Backbone interact. energy: -0.341 local terms energy: -163.206744 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -532.420640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.420640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.420640 (E_RNA) where: Base-Base interactions energy: -351.623 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.752 local terms energy: -180.046030 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -539.438125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.438125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.438125 (E_RNA) where: Base-Base interactions energy: -373.576 where: short stacking energy: -161.712 Base-Backbone interact. energy: -0.159 local terms energy: -165.702642 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -466.498653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.498653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.498653 (E_RNA) where: Base-Base interactions energy: -312.576 where: short stacking energy: -137.680 Base-Backbone interact. energy: -0.729 local terms energy: -153.823397 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -33.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -494.252193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.252193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.252193 (E_RNA) where: Base-Base interactions energy: -331.072 where: short stacking energy: -151.607 Base-Backbone interact. energy: -0.857 local terms energy: -162.324004 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -24.855 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: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -421.668367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.668367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.668367 (E_RNA) where: Base-Base interactions energy: -276.665 where: short stacking energy: -129.983 Base-Backbone interact. energy: -0.161 local terms energy: -144.842339 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -289.386170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.386170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.386170 (E_RNA) where: Base-Base interactions energy: -178.265 where: short stacking energy: -79.589 Base-Backbone interact. energy: -0.708 local terms energy: -110.412849 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -18.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -291.166037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.166037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.166037 (E_RNA) where: Base-Base interactions energy: -180.004 where: short stacking energy: -92.110 Base-Backbone interact. energy: 0.648 local terms energy: -111.810102 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -16.661 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: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -171.772788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.772788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.772788 (E_RNA) where: Base-Base interactions energy: -76.890 where: short stacking energy: -42.367 Base-Backbone interact. energy: -0.916 local terms energy: -94.384123 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -2.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -155.433655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.433655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.433655 (E_RNA) where: Base-Base interactions energy: -59.075 where: short stacking energy: -57.430 Base-Backbone interact. energy: -0.621 local terms energy: -95.737556 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -4.649 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: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -552.968943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.968943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.968943 (E_RNA) where: Base-Base interactions energy: -392.397 where: short stacking energy: -164.554 Base-Backbone interact. energy: -0.248 local terms energy: -165.040238 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -36.995 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.716 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -536.267515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.267515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.267515 (E_RNA) where: Base-Base interactions energy: -371.742 where: short stacking energy: -154.416 Base-Backbone interact. energy: -0.788 local terms energy: -163.737508 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -41.348 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: 435 Temperature: 1.000000 Total energy: -516.321199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.321199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.321199 (E_RNA) where: Base-Base interactions energy: -333.830 where: short stacking energy: -147.385 Base-Backbone interact. energy: -0.219 local terms energy: -182.271832 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -492.956935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.956935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.956935 (E_RNA) where: Base-Base interactions energy: -325.161 where: short stacking energy: -156.879 Base-Backbone interact. energy: -0.198 local terms energy: -167.598347 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -455.949384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.949384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.949384 (E_RNA) where: Base-Base interactions energy: -317.724 where: short stacking energy: -146.217 Base-Backbone interact. energy: -0.267 local terms energy: -138.677500 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -423.106704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.106704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.106704 (E_RNA) where: Base-Base interactions energy: -270.424 where: short stacking energy: -113.356 Base-Backbone interact. energy: -0.030 local terms energy: -152.652554 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -282.722306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.722306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.722306 (E_RNA) where: Base-Base interactions energy: -164.834 where: short stacking energy: -84.440 Base-Backbone interact. energy: -1.739 local terms energy: -116.149639 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -19.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -292.454273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.454273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.454273 (E_RNA) where: Base-Base interactions energy: -166.419 where: short stacking energy: -81.542 Base-Backbone interact. energy: 1.168 local terms energy: -127.203096 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -14.572 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: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -175.317267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.317267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.317267 (E_RNA) where: Base-Base interactions energy: -82.075 where: short stacking energy: -54.604 Base-Backbone interact. energy: -0.976 local terms energy: -92.266474 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: 5.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -159.506285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.506285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.506285 (E_RNA) where: Base-Base interactions energy: -59.297 where: short stacking energy: -43.438 Base-Backbone interact. energy: -0.045 local terms energy: -100.164253 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -3.610 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: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -564.321957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.321957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.321957 (E_RNA) where: Base-Base interactions energy: -391.459 where: short stacking energy: -168.796 Base-Backbone interact. energy: -0.136 local terms energy: -172.726599 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -550.251495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.251495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.251495 (E_RNA) where: Base-Base interactions energy: -374.940 where: short stacking energy: -161.756 Base-Backbone interact. energy: -0.561 local terms energy: -174.750389 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -41.009 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -42.644 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: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -509.894974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.894974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.894974 (E_RNA) where: Base-Base interactions energy: -345.513 where: short stacking energy: -152.265 Base-Backbone interact. energy: -0.094 local terms energy: -164.287897 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -496.564036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.564036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.564036 (E_RNA) where: Base-Base interactions energy: -337.016 where: short stacking energy: -149.823 Base-Backbone interact. energy: -0.473 local terms energy: -159.075344 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -452.984666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.984666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.984666 (E_RNA) where: Base-Base interactions energy: -286.390 where: short stacking energy: -124.664 Base-Backbone interact. energy: -0.073 local terms energy: -166.522563 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -39.466 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: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -450.679579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.679579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.679579 (E_RNA) where: Base-Base interactions energy: -302.443 where: short stacking energy: -127.952 Base-Backbone interact. energy: -0.719 local terms energy: -147.517977 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -15.925 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: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -279.238205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.238205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.238205 (E_RNA) where: Base-Base interactions energy: -168.209 where: short stacking energy: -80.454 Base-Backbone interact. energy: -0.482 local terms energy: -110.548043 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -9.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -280.855066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.855066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.855066 (E_RNA) where: Base-Base interactions energy: -167.127 where: short stacking energy: -86.354 Base-Backbone interact. energy: -0.208 local terms energy: -113.520096 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -17.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -160.861628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.861628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.861628 (E_RNA) where: Base-Base interactions energy: -72.436 where: short stacking energy: -40.067 Base-Backbone interact. energy: -1.320 local terms energy: -87.750030 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: 0.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -147.505851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.505851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.505851 (E_RNA) where: Base-Base interactions energy: -54.403 where: short stacking energy: -51.752 Base-Backbone interact. energy: -0.067 local terms energy: -93.036065 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: 5.654 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: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -566.964010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.964010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.964010 (E_RNA) where: Base-Base interactions energy: -376.761 where: short stacking energy: -161.762 Base-Backbone interact. energy: -0.194 local terms energy: -190.184174 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -31.302 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: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -545.197780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.197780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.197780 (E_RNA) where: Base-Base interactions energy: -365.301 where: short stacking energy: -162.133 Base-Backbone interact. energy: -0.138 local terms energy: -179.758826 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -523.486043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.486043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.486043 (E_RNA) where: Base-Base interactions energy: -367.437 where: short stacking energy: -146.297 Base-Backbone interact. energy: -1.131 local terms energy: -154.917301 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -17.639 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: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -499.784511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.784511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.784511 (E_RNA) where: Base-Base interactions energy: -339.483 where: short stacking energy: -145.190 Base-Backbone interact. energy: 1.060 local terms energy: -161.906362 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -43.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -465.474017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.474017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.474017 (E_RNA) where: Base-Base interactions energy: -312.944 where: short stacking energy: -143.333 Base-Backbone interact. energy: -0.211 local terms energy: -152.318910 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -35.637 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -40.501 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: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -440.361727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.361727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.361727 (E_RNA) where: Base-Base interactions energy: -298.690 where: short stacking energy: -124.588 Base-Backbone interact. energy: -0.507 local terms energy: -141.164366 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -33.047 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: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -273.488120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.488120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.488120 (E_RNA) where: Base-Base interactions energy: -157.846 where: short stacking energy: -74.422 Base-Backbone interact. energy: -2.019 local terms energy: -113.622700 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -10.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -271.433402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.433402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.433402 (E_RNA) where: Base-Base interactions energy: -149.903 where: short stacking energy: -82.903 Base-Backbone interact. energy: -0.727 local terms energy: -120.804278 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -17.398 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: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -208.541849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.541849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.541849 (E_RNA) where: Base-Base interactions energy: -114.959 where: short stacking energy: -53.329 Base-Backbone interact. energy: 0.563 local terms energy: -94.145936 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -0.210 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: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -146.011180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.011180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.011180 (E_RNA) where: Base-Base interactions energy: -50.008 where: short stacking energy: -37.222 Base-Backbone interact. energy: -1.006 local terms energy: -94.997394 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: 1.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -550.172117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.172117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.172117 (E_RNA) where: Base-Base interactions energy: -375.532 where: short stacking energy: -157.975 Base-Backbone interact. energy: -0.812 local terms energy: -174.258097 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -536.923008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.923008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.923008 (E_RNA) where: Base-Base interactions energy: -350.771 where: short stacking energy: -151.761 Base-Backbone interact. energy: -0.124 local terms energy: -186.027601 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -29.705 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: 3, replica: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -542.737699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.737699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.737699 (E_RNA) where: Base-Base interactions energy: -368.616 where: short stacking energy: -144.814 Base-Backbone interact. energy: -0.256 local terms energy: -174.147313 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -525.294354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.294354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.294354 (E_RNA) where: Base-Base interactions energy: -347.211 where: short stacking energy: -161.500 Base-Backbone interact. energy: -0.403 local terms energy: -177.680527 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -446.352999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.352999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.352999 (E_RNA) where: Base-Base interactions energy: -282.525 where: short stacking energy: -128.788 Base-Backbone interact. energy: -0.748 local terms energy: -163.080004 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -442.990462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.990462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.990462 (E_RNA) where: Base-Base interactions energy: -282.666 where: short stacking energy: -123.526 Base-Backbone interact. energy: -0.224 local terms energy: -160.100523 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -303.779232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.779232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.779232 (E_RNA) where: Base-Base interactions energy: -171.985 where: short stacking energy: -88.514 Base-Backbone interact. energy: 0.046 local terms energy: -131.969823 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -22.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -267.223012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.223012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.223012 (E_RNA) where: Base-Base interactions energy: -158.592 where: short stacking energy: -69.312 Base-Backbone interact. energy: 1.499 local terms energy: -110.129340 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -11.501 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: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -158.347461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.347461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.347461 (E_RNA) where: Base-Base interactions energy: -57.017 where: short stacking energy: -39.039 Base-Backbone interact. energy: 3.050 local terms energy: -104.379607 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: 1.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -151.115196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.115196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.115196 (E_RNA) where: Base-Base interactions energy: -49.606 where: short stacking energy: -43.631 Base-Backbone interact. energy: -0.398 local terms energy: -101.111218 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -16.177 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: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -571.875855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.875855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.875855 (E_RNA) where: Base-Base interactions energy: -394.516 where: short stacking energy: -158.367 Base-Backbone interact. energy: -0.277 local terms energy: -177.082736 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -47.652 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: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -543.628170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.628170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.628170 (E_RNA) where: Base-Base interactions energy: -356.709 where: short stacking energy: -166.478 Base-Backbone interact. energy: -1.090 local terms energy: -185.828568 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -535.111057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.111057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.111057 (E_RNA) where: Base-Base interactions energy: -366.763 where: short stacking energy: -152.061 Base-Backbone interact. energy: -0.255 local terms energy: -168.093352 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -41.066 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: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -507.568373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.568373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.568373 (E_RNA) where: Base-Base interactions energy: -341.006 where: short stacking energy: -147.040 Base-Backbone interact. energy: -0.157 local terms energy: -166.405337 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -17.417 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: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -438.220170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.220170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.220170 (E_RNA) where: Base-Base interactions energy: -304.776 where: short stacking energy: -122.989 Base-Backbone interact. energy: -0.185 local terms energy: -133.259246 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -28.081 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: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -425.969361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.969361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.969361 (E_RNA) where: Base-Base interactions energy: -282.872 where: short stacking energy: -117.932 Base-Backbone interact. energy: -0.512 local terms energy: -142.585719 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -277.139103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.139103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.139103 (E_RNA) where: Base-Base interactions energy: -145.125 where: short stacking energy: -68.429 Base-Backbone interact. energy: 1.737 local terms energy: -133.751318 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -20.248 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: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -273.405693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.405693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.405693 (E_RNA) where: Base-Base interactions energy: -143.307 where: short stacking energy: -70.645 Base-Backbone interact. energy: -1.142 local terms energy: -129.473636 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -20.004 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: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -151.199571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.199571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.199571 (E_RNA) where: Base-Base interactions energy: -59.072 where: short stacking energy: -37.651 Base-Backbone interact. energy: 0.017 local terms energy: -92.144703 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: 0.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -152.617722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.617722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.617722 (E_RNA) where: Base-Base interactions energy: -56.021 where: short stacking energy: -37.604 Base-Backbone interact. energy: -1.258 local terms energy: -95.338340 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: 0.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -568.038351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.038351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.038351 (E_RNA) where: Base-Base interactions energy: -393.891 where: short stacking energy: -166.608 Base-Backbone interact. energy: -0.247 local terms energy: -173.900508 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -48.453 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: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -528.834840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.834840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.834840 (E_RNA) where: Base-Base interactions energy: -358.162 where: short stacking energy: -155.161 Base-Backbone interact. energy: -0.174 local terms energy: -170.499009 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -534.012762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.012762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.012762 (E_RNA) where: Base-Base interactions energy: -360.523 where: short stacking energy: -157.908 Base-Backbone interact. energy: 0.121 local terms energy: -173.610494 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -486.755222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.755222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.755222 (E_RNA) where: Base-Base interactions energy: -313.039 where: short stacking energy: -147.491 Base-Backbone interact. energy: -0.154 local terms energy: -173.562893 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -474.171606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.171606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.171606 (E_RNA) where: Base-Base interactions energy: -318.843 where: short stacking energy: -139.351 Base-Backbone interact. energy: -0.206 local terms energy: -155.122672 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -31.690 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: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -449.631516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.631516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.631516 (E_RNA) where: Base-Base interactions energy: -306.485 where: short stacking energy: -137.187 Base-Backbone interact. energy: -0.152 local terms energy: -142.993935 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -299.215072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.215072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.215072 (E_RNA) where: Base-Base interactions energy: -183.577 where: short stacking energy: -99.328 Base-Backbone interact. energy: 1.445 local terms energy: -117.083018 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -24.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -254.078955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.078955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.078955 (E_RNA) where: Base-Base interactions energy: -146.710 where: short stacking energy: -80.959 Base-Backbone interact. energy: -1.274 local terms energy: -106.279404 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -11.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -160.544779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.544779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.544779 (E_RNA) where: Base-Base interactions energy: -67.938 where: short stacking energy: -51.296 Base-Backbone interact. energy: -1.565 local terms energy: -91.041437 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -13.431 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: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -181.138946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.138946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.138946 (E_RNA) where: Base-Base interactions energy: -84.247 where: short stacking energy: -44.392 Base-Backbone interact. energy: -0.631 local terms energy: -96.260819 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: 4.663 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: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -570.239524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.239524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.239524 (E_RNA) where: Base-Base interactions energy: -389.453 where: short stacking energy: -158.873 Base-Backbone interact. energy: -0.327 local terms energy: -180.460186 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -558.421594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.421594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.421594 (E_RNA) where: Base-Base interactions energy: -377.584 where: short stacking energy: -158.639 Base-Backbone interact. energy: -0.124 local terms energy: -182.042378 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -37.765 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -518.475057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.475057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.475057 (E_RNA) where: Base-Base interactions energy: -356.914 where: short stacking energy: -154.941 Base-Backbone interact. energy: 0.396 local terms energy: -161.957091 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -517.895541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.895541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.895541 (E_RNA) where: Base-Base interactions energy: -353.251 where: short stacking energy: -143.740 Base-Backbone interact. energy: 0.421 local terms energy: -165.065340 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -464.373539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.373539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.373539 (E_RNA) where: Base-Base interactions energy: -302.876 where: short stacking energy: -129.822 Base-Backbone interact. energy: -0.233 local terms energy: -161.263686 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -452.184989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.184989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.184989 (E_RNA) where: Base-Base interactions energy: -293.784 where: short stacking energy: -136.389 Base-Backbone interact. energy: -0.008 local terms energy: -158.392951 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -38.623 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: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -316.751516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.751516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.751516 (E_RNA) where: Base-Base interactions energy: -179.039 where: short stacking energy: -83.325 Base-Backbone interact. energy: -0.634 local terms energy: -137.078221 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -22.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -288.348791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.348791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.348791 (E_RNA) where: Base-Base interactions energy: -167.070 where: short stacking energy: -92.423 Base-Backbone interact. energy: -0.483 local terms energy: -120.795722 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -19.687 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: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -160.885637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.885637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.885637 (E_RNA) where: Base-Base interactions energy: -51.724 where: short stacking energy: -33.356 Base-Backbone interact. energy: 0.317 local terms energy: -109.478862 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -18.891 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: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -163.758319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.758319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.758319 (E_RNA) where: Base-Base interactions energy: -59.611 where: short stacking energy: -44.789 Base-Backbone interact. energy: -0.537 local terms energy: -103.610317 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -3.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -574.626067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.626067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.626067 (E_RNA) where: Base-Base interactions energy: -392.755 where: short stacking energy: -162.515 Base-Backbone interact. energy: -0.552 local terms energy: -181.951955 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -562.071387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.071387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.071387 (E_RNA) where: Base-Base interactions energy: -390.694 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.195 local terms energy: -171.182275 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -511.396274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.396274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.396274 (E_RNA) where: Base-Base interactions energy: -344.716 where: short stacking energy: -138.211 Base-Backbone interact. energy: -0.137 local terms energy: -166.543780 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -40.710 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: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -501.972275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.972275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.972275 (E_RNA) where: Base-Base interactions energy: -340.643 where: short stacking energy: -147.012 Base-Backbone interact. energy: -0.865 local terms energy: -160.464728 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -40.346 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: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -445.390598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.390598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.390598 (E_RNA) where: Base-Base interactions energy: -292.855 where: short stacking energy: -129.198 Base-Backbone interact. energy: 0.510 local terms energy: -153.045198 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -32.300 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: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -443.672323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.672323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.672323 (E_RNA) where: Base-Base interactions energy: -285.665 where: short stacking energy: -119.341 Base-Backbone interact. energy: -0.366 local terms energy: -157.641571 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -38.486 flat angles P-C4'-P energy: -24.082 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: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -267.784366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.784366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.784366 (E_RNA) where: Base-Base interactions energy: -170.748 where: short stacking energy: -79.251 Base-Backbone interact. energy: -1.793 local terms energy: -95.243831 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -0.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -277.771593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.771593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.771593 (E_RNA) where: Base-Base interactions energy: -153.626 where: short stacking energy: -87.136 Base-Backbone interact. energy: -0.237 local terms energy: -123.909111 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -18.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -158.166236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.166236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.166236 (E_RNA) where: Base-Base interactions energy: -53.647 where: short stacking energy: -52.317 Base-Backbone interact. energy: 1.050 local terms energy: -106.732788 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -6.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -162.631740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.631740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.631740 (E_RNA) where: Base-Base interactions energy: -85.753 where: short stacking energy: -45.225 Base-Backbone interact. energy: 1.424 local terms energy: -78.302785 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -0.246 tors. eta vs tors. theta energy: 1.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -566.888301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.888301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.888301 (E_RNA) where: Base-Base interactions energy: -390.584 where: short stacking energy: -162.399 Base-Backbone interact. energy: -0.193 local terms energy: -177.670275 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -558.955734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.955734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.955734 (E_RNA) where: Base-Base interactions energy: -378.428 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.683 local terms energy: -179.844599 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -519.180847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.180847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.180847 (E_RNA) where: Base-Base interactions energy: -344.444 where: short stacking energy: -158.465 Base-Backbone interact. energy: -0.948 local terms energy: -173.788786 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -44.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -500.989178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.989178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.989178 (E_RNA) where: Base-Base interactions energy: -358.696 where: short stacking energy: -143.340 Base-Backbone interact. energy: -0.490 local terms energy: -141.803296 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -448.838233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.838233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.838233 (E_RNA) where: Base-Base interactions energy: -288.053 where: short stacking energy: -125.154 Base-Backbone interact. energy: 0.097 local terms energy: -160.882700 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -441.534175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.534175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.534175 (E_RNA) where: Base-Base interactions energy: -280.373 where: short stacking energy: -121.672 Base-Backbone interact. energy: -0.144 local terms energy: -161.016650 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -352.549080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.549080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.549080 (E_RNA) where: Base-Base interactions energy: -217.160 where: short stacking energy: -92.926 Base-Backbone interact. energy: 1.844 local terms energy: -137.232769 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -19.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -274.989205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.989205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.989205 (E_RNA) where: Base-Base interactions energy: -156.872 where: short stacking energy: -81.820 Base-Backbone interact. energy: -0.351 local terms energy: -117.834094 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -10.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -154.232550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.232550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.232550 (E_RNA) where: Base-Base interactions energy: -60.581 where: short stacking energy: -45.762 Base-Backbone interact. energy: 1.537 local terms energy: -95.188777 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: 7.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -151.096352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.096352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.096352 (E_RNA) where: Base-Base interactions energy: -55.843 where: short stacking energy: -47.804 Base-Backbone interact. energy: 1.741 local terms energy: -96.994332 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -7.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -571.118386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.118386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.118386 (E_RNA) where: Base-Base interactions energy: -395.159 where: short stacking energy: -169.984 Base-Backbone interact. energy: 0.118 local terms energy: -176.076834 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -52.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -556.156880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.156880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.156880 (E_RNA) where: Base-Base interactions energy: -376.787 where: short stacking energy: -151.038 Base-Backbone interact. energy: -0.072 local terms energy: -179.298295 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -509.925400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.925400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.925400 (E_RNA) where: Base-Base interactions energy: -339.865 where: short stacking energy: -141.519 Base-Backbone interact. energy: 0.027 local terms energy: -170.087048 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -22.650 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: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -495.940169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.940169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.940169 (E_RNA) where: Base-Base interactions energy: -335.383 where: short stacking energy: -132.737 Base-Backbone interact. energy: 1.662 local terms energy: -162.219627 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -470.261377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.261377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.261377 (E_RNA) where: Base-Base interactions energy: -326.176 where: short stacking energy: -142.088 Base-Backbone interact. energy: -0.428 local terms energy: -143.657542 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -427.216222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.216222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.216222 (E_RNA) where: Base-Base interactions energy: -277.836 where: short stacking energy: -118.061 Base-Backbone interact. energy: -0.700 local terms energy: -148.680212 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -24.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -344.558814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.558814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.558814 (E_RNA) where: Base-Base interactions energy: -219.417 where: short stacking energy: -89.848 Base-Backbone interact. energy: 1.365 local terms energy: -126.506712 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -37.138 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -4.386 tors. eta vs tors. theta energy: -14.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -278.692235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.692235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.692235 (E_RNA) where: Base-Base interactions energy: -143.123 where: short stacking energy: -66.719 Base-Backbone interact. energy: -0.548 local terms energy: -135.021472 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -15.945 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: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -160.943822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.943822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.943822 (E_RNA) where: Base-Base interactions energy: -62.789 where: short stacking energy: -45.600 Base-Backbone interact. energy: -0.791 local terms energy: -97.364178 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: 1.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -167.397176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.397176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.397176 (E_RNA) where: Base-Base interactions energy: -73.412 where: short stacking energy: -36.466 Base-Backbone interact. energy: 1.849 local terms energy: -95.833355 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: 5.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -565.080821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.080821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.080821 (E_RNA) where: Base-Base interactions energy: -386.456 where: short stacking energy: -166.120 Base-Backbone interact. energy: 0.270 local terms energy: -178.894847 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -558.887176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.887176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.887176 (E_RNA) where: Base-Base interactions energy: -386.952 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.064 local terms energy: -172.122769 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -515.986024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.986024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.986024 (E_RNA) where: Base-Base interactions energy: -336.263 where: short stacking energy: -142.223 Base-Backbone interact. energy: -0.347 local terms energy: -179.375981 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -491.973382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.973382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.973382 (E_RNA) where: Base-Base interactions energy: -333.915 where: short stacking energy: -139.172 Base-Backbone interact. energy: -0.634 local terms energy: -157.424610 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -456.853122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.853122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.853122 (E_RNA) where: Base-Base interactions energy: -297.855 where: short stacking energy: -119.079 Base-Backbone interact. energy: 2.157 local terms energy: -161.155365 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -441.511119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.511119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.511119 (E_RNA) where: Base-Base interactions energy: -295.035 where: short stacking energy: -121.382 Base-Backbone interact. energy: -0.192 local terms energy: -146.284496 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -32.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -305.031505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.031505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.031505 (E_RNA) where: Base-Base interactions energy: -174.807 where: short stacking energy: -84.780 Base-Backbone interact. energy: -0.523 local terms energy: -129.701966 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -18.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -273.419758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.419758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.419758 (E_RNA) where: Base-Base interactions energy: -165.992 where: short stacking energy: -92.154 Base-Backbone interact. energy: -0.527 local terms energy: -106.900189 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -11.688 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: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -151.865068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.865068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.865068 (E_RNA) where: Base-Base interactions energy: -66.177 where: short stacking energy: -32.217 Base-Backbone interact. energy: -0.035 local terms energy: -86.079005 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -15.500 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: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -149.952006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.952006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.952006 (E_RNA) where: Base-Base interactions energy: -54.422 where: short stacking energy: -34.828 Base-Backbone interact. energy: -0.100 local terms energy: -95.429708 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -18.011 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: 446 Temperature: 0.900000 Total energy: -564.047344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.047344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.047344 (E_RNA) where: Base-Base interactions energy: -382.654 where: short stacking energy: -155.659 Base-Backbone interact. energy: -0.251 local terms energy: -181.143090 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -46.121 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: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -571.073094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.073094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.073094 (E_RNA) where: Base-Base interactions energy: -394.645 where: short stacking energy: -163.095 Base-Backbone interact. energy: 0.437 local terms energy: -178.160380 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -37.282 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -510.671480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.671480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.671480 (E_RNA) where: Base-Base interactions energy: -336.200 where: short stacking energy: -148.164 Base-Backbone interact. energy: -0.015 local terms energy: -174.456780 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -43.452 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: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -484.608365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.608365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.608365 (E_RNA) where: Base-Base interactions energy: -317.460 where: short stacking energy: -137.944 Base-Backbone interact. energy: -0.444 local terms energy: -166.704192 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -459.000832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.000832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.000832 (E_RNA) where: Base-Base interactions energy: -307.623 where: short stacking energy: -130.313 Base-Backbone interact. energy: -0.100 local terms energy: -151.277395 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -419.597645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.597645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.597645 (E_RNA) where: Base-Base interactions energy: -276.206 where: short stacking energy: -118.454 Base-Backbone interact. energy: -0.833 local terms energy: -142.558293 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -24.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -311.104249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.104249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.104249 (E_RNA) where: Base-Base interactions energy: -175.336 where: short stacking energy: -78.345 Base-Backbone interact. energy: -0.937 local terms energy: -134.831529 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -16.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -263.485869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.485869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.485869 (E_RNA) where: Base-Base interactions energy: -143.817 where: short stacking energy: -65.837 Base-Backbone interact. energy: -0.012 local terms energy: -119.657132 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -14.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -155.141416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.141416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.141416 (E_RNA) where: Base-Base interactions energy: -61.077 where: short stacking energy: -37.843 Base-Backbone interact. energy: 1.595 local terms energy: -95.659596 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: 4.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -150.108938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.108938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.108938 (E_RNA) where: Base-Base interactions energy: -55.248 where: short stacking energy: -33.808 Base-Backbone interact. energy: -0.590 local terms energy: -94.271090 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: 3.652 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: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -566.760727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.760727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.760727 (E_RNA) where: Base-Base interactions energy: -392.221 where: short stacking energy: -162.032 Base-Backbone interact. energy: -0.138 local terms energy: -174.401883 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -48.583 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: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -560.067291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.067291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.067291 (E_RNA) where: Base-Base interactions energy: -382.876 where: short stacking energy: -162.812 Base-Backbone interact. energy: -0.562 local terms energy: -178.198589 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -494.012193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.012193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.012193 (E_RNA) where: Base-Base interactions energy: -334.207 where: short stacking energy: -142.259 Base-Backbone interact. energy: -0.149 local terms energy: -159.656487 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -472.879135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.879135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.879135 (E_RNA) where: Base-Base interactions energy: -303.727 where: short stacking energy: -143.446 Base-Backbone interact. energy: -0.408 local terms energy: -168.744142 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -461.351017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.351017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.351017 (E_RNA) where: Base-Base interactions energy: -309.412 where: short stacking energy: -132.277 Base-Backbone interact. energy: -0.203 local terms energy: -151.735552 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -426.137216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.137216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.137216 (E_RNA) where: Base-Base interactions energy: -280.471 where: short stacking energy: -122.522 Base-Backbone interact. energy: -0.581 local terms energy: -145.085748 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -26.586 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: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -324.702277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.702277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.702277 (E_RNA) where: Base-Base interactions energy: -209.443 where: short stacking energy: -86.997 Base-Backbone interact. energy: -2.043 local terms energy: -113.216727 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -15.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -295.589947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.589947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.589947 (E_RNA) where: Base-Base interactions energy: -172.473 where: short stacking energy: -104.674 Base-Backbone interact. energy: 3.477 local terms energy: -126.594119 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -23.687 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: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -166.996013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.996013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.996013 (E_RNA) where: Base-Base interactions energy: -57.968 where: short stacking energy: -41.986 Base-Backbone interact. energy: -1.061 local terms energy: -108.096017 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -4.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -151.304532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.304532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.304532 (E_RNA) where: Base-Base interactions energy: -50.209 where: short stacking energy: -38.768 Base-Backbone interact. energy: -0.690 local terms energy: -100.935935 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -2.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -559.016399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.016399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.016399 (E_RNA) where: Base-Base interactions energy: -382.765 where: short stacking energy: -166.971 Base-Backbone interact. energy: -0.383 local terms energy: -176.306716 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -544.783157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.783157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.783157 (E_RNA) where: Base-Base interactions energy: -367.338 where: short stacking energy: -150.194 Base-Backbone interact. energy: -0.130 local terms energy: -177.315014 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -47.704 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: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -512.199455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.199455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.199455 (E_RNA) where: Base-Base interactions energy: -350.866 where: short stacking energy: -161.167 Base-Backbone interact. energy: -1.904 local terms energy: -159.429513 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -44.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -459.945319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.945319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.945319 (E_RNA) where: Base-Base interactions energy: -302.110 where: short stacking energy: -141.240 Base-Backbone interact. energy: -0.286 local terms energy: -158.578612 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -462.649434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.649434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.649434 (E_RNA) where: Base-Base interactions energy: -317.329 where: short stacking energy: -137.966 Base-Backbone interact. energy: -1.328 local terms energy: -143.992769 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -34.461 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: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -420.111312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.111312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.111312 (E_RNA) where: Base-Base interactions energy: -268.880 where: short stacking energy: -116.551 Base-Backbone interact. energy: -0.502 local terms energy: -150.729944 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -25.068 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: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -286.146175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.146175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.146175 (E_RNA) where: Base-Base interactions energy: -164.652 where: short stacking energy: -66.747 Base-Backbone interact. energy: -0.379 local terms energy: -121.344580 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -13.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -278.473872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.473872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.473872 (E_RNA) where: Base-Base interactions energy: -145.918 where: short stacking energy: -82.300 Base-Backbone interact. energy: -0.121 local terms energy: -132.434373 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -17.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -156.963281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.963281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.963281 (E_RNA) where: Base-Base interactions energy: -57.868 where: short stacking energy: -47.833 Base-Backbone interact. energy: -0.892 local terms energy: -98.203318 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: 3.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -155.175007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.175007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.175007 (E_RNA) where: Base-Base interactions energy: -50.592 where: short stacking energy: -43.723 Base-Backbone interact. energy: -0.411 local terms energy: -104.172843 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: 2.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -553.797659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.797659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.797659 (E_RNA) where: Base-Base interactions energy: -377.829 where: short stacking energy: -156.703 Base-Backbone interact. energy: 0.204 local terms energy: -176.172518 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -535.372682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.372682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.372682 (E_RNA) where: Base-Base interactions energy: -364.751 where: short stacking energy: -154.004 Base-Backbone interact. energy: -1.175 local terms energy: -169.445970 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -534.683759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.683759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.683759 (E_RNA) where: Base-Base interactions energy: -367.789 where: short stacking energy: -154.331 Base-Backbone interact. energy: -1.046 local terms energy: -165.848800 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -43.589 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: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -483.646720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.646720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.646720 (E_RNA) where: Base-Base interactions energy: -329.359 where: short stacking energy: -129.619 Base-Backbone interact. energy: -1.575 local terms energy: -152.713116 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -445.335686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.335686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.335686 (E_RNA) where: Base-Base interactions energy: -285.193 where: short stacking energy: -128.694 Base-Backbone interact. energy: -0.051 local terms energy: -160.266707 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -31.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -437.555426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.555426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.555426 (E_RNA) where: Base-Base interactions energy: -291.208 where: short stacking energy: -135.070 Base-Backbone interact. energy: -0.272 local terms energy: -146.075378 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -277.427463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.427463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.427463 (E_RNA) where: Base-Base interactions energy: -163.715 where: short stacking energy: -76.119 Base-Backbone interact. energy: -2.516 local terms energy: -111.196522 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -7.249 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: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -281.426379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.426379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.426379 (E_RNA) where: Base-Base interactions energy: -170.442 where: short stacking energy: -93.065 Base-Backbone interact. energy: -0.434 local terms energy: -110.549588 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -12.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -167.739799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.739799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.739799 (E_RNA) where: Base-Base interactions energy: -63.620 where: short stacking energy: -40.517 Base-Backbone interact. energy: -1.020 local terms energy: -103.099656 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: 3.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -148.666982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.666982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.666982 (E_RNA) where: Base-Base interactions energy: -64.154 where: short stacking energy: -42.342 Base-Backbone interact. energy: -1.925 local terms energy: -82.587741 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: 2.540 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: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -542.445947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.445947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.445947 (E_RNA) where: Base-Base interactions energy: -366.490 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.822 local terms energy: -175.133105 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -46.208 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: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -557.798084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.798084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.798084 (E_RNA) where: Base-Base interactions energy: -375.625 where: short stacking energy: -158.684 Base-Backbone interact. energy: -0.343 local terms energy: -181.829840 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -530.312919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.312919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.312919 (E_RNA) where: Base-Base interactions energy: -362.925 where: short stacking energy: -145.286 Base-Backbone interact. energy: -0.802 local terms energy: -166.715546 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -43.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -496.209135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.209135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.209135 (E_RNA) where: Base-Base interactions energy: -340.606 where: short stacking energy: -139.179 Base-Backbone interact. energy: -0.125 local terms energy: -155.478718 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -39.443 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: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -448.457262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.457262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.457262 (E_RNA) where: Base-Base interactions energy: -298.122 where: short stacking energy: -126.653 Base-Backbone interact. energy: -1.335 local terms energy: -149.000090 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -30.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -432.788203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.788203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.788203 (E_RNA) where: Base-Base interactions energy: -281.969 where: short stacking energy: -128.592 Base-Backbone interact. energy: 0.334 local terms energy: -151.944530 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -328.355013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.355013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.355013 (E_RNA) where: Base-Base interactions energy: -197.472 where: short stacking energy: -103.331 Base-Backbone interact. energy: -0.218 local terms energy: -130.665376 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -22.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -280.194387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.194387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.194387 (E_RNA) where: Base-Base interactions energy: -171.328 where: short stacking energy: -71.385 Base-Backbone interact. energy: 0.594 local terms energy: -109.765053 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -6.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -154.401519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.401519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.401519 (E_RNA) where: Base-Base interactions energy: -53.980 where: short stacking energy: -35.108 Base-Backbone interact. energy: -1.011 local terms energy: -99.411442 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -16.199 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: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -155.247859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.247859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.247859 (E_RNA) where: Base-Base interactions energy: -62.034 where: short stacking energy: -53.216 Base-Backbone interact. energy: 1.453 local terms energy: -94.666995 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -6.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -540.105122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.105122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.105122 (E_RNA) where: Base-Base interactions energy: -366.607 where: short stacking energy: -165.718 Base-Backbone interact. energy: 0.951 local terms energy: -174.449903 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -536.818282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.818282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.818282 (E_RNA) where: Base-Base interactions energy: -365.089 where: short stacking energy: -142.374 Base-Backbone interact. energy: -1.010 local terms energy: -170.719871 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -44.776 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: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -528.829821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.829821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.829821 (E_RNA) where: Base-Base interactions energy: -363.193 where: short stacking energy: -144.259 Base-Backbone interact. energy: -0.110 local terms energy: -165.689470 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -466.396963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.396963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.396963 (E_RNA) where: Base-Base interactions energy: -302.324 where: short stacking energy: -134.650 Base-Backbone interact. energy: -0.164 local terms energy: -163.908355 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -35.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -456.168140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.168140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.168140 (E_RNA) where: Base-Base interactions energy: -294.557 where: short stacking energy: -131.251 Base-Backbone interact. energy: -2.122 local terms energy: -159.489014 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -453.159847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.159847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.159847 (E_RNA) where: Base-Base interactions energy: -302.490 where: short stacking energy: -121.597 Base-Backbone interact. energy: -0.620 local terms energy: -150.050062 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -315.615888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.615888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.615888 (E_RNA) where: Base-Base interactions energy: -184.539 where: short stacking energy: -83.950 Base-Backbone interact. energy: -0.382 local terms energy: -130.694592 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -19.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -273.507022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.507022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.507022 (E_RNA) where: Base-Base interactions energy: -142.529 where: short stacking energy: -73.447 Base-Backbone interact. energy: -0.606 local terms energy: -130.397587 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -16.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -173.606579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.606579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.606579 (E_RNA) where: Base-Base interactions energy: -70.995 where: short stacking energy: -36.229 Base-Backbone interact. energy: -1.332 local terms energy: -101.279999 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -5.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -151.969406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.969406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.969406 (E_RNA) where: Base-Base interactions energy: -39.888 where: short stacking energy: -32.572 Base-Backbone interact. energy: -0.237 local terms energy: -111.844763 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -39.675 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -0.110 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: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -537.564104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.564104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.564104 (E_RNA) where: Base-Base interactions energy: -366.369 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.038 local terms energy: -171.156401 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -47.026 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: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -535.242403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.242403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.242403 (E_RNA) where: Base-Base interactions energy: -367.475 where: short stacking energy: -144.037 Base-Backbone interact. energy: -0.269 local terms energy: -167.498082 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -529.107147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.107147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.107147 (E_RNA) where: Base-Base interactions energy: -364.194 where: short stacking energy: -148.304 Base-Backbone interact. energy: 2.748 local terms energy: -167.734558 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -501.798906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.798906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.798906 (E_RNA) where: Base-Base interactions energy: -339.513 where: short stacking energy: -145.877 Base-Backbone interact. energy: -0.059 local terms energy: -162.227483 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -40.033 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: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -440.282105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.282105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.282105 (E_RNA) where: Base-Base interactions energy: -284.177 where: short stacking energy: -130.643 Base-Backbone interact. energy: 0.051 local terms energy: -156.155803 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -39.364 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: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -423.863594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.863594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.863594 (E_RNA) where: Base-Base interactions energy: -281.795 where: short stacking energy: -116.395 Base-Backbone interact. energy: -1.837 local terms energy: -140.230917 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -28.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -315.959274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.959274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.959274 (E_RNA) where: Base-Base interactions energy: -183.087 where: short stacking energy: -88.905 Base-Backbone interact. energy: 0.027 local terms energy: -132.898987 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -21.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -294.298048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.298048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.298048 (E_RNA) where: Base-Base interactions energy: -174.857 where: short stacking energy: -78.583 Base-Backbone interact. energy: -0.489 local terms energy: -118.951344 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -14.509 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: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -177.109835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.109835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.109835 (E_RNA) where: Base-Base interactions energy: -68.963 where: short stacking energy: -54.709 Base-Backbone interact. energy: -0.524 local terms energy: -107.623300 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -2.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -151.872760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.872760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.872760 (E_RNA) where: Base-Base interactions energy: -56.046 where: short stacking energy: -37.686 Base-Backbone interact. energy: -0.918 local terms energy: -94.908712 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: 6.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -542.060920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.060920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.060920 (E_RNA) where: Base-Base interactions energy: -360.900 where: short stacking energy: -167.699 Base-Backbone interact. energy: -0.681 local terms energy: -180.480032 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -549.183200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.183200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.183200 (E_RNA) where: Base-Base interactions energy: -378.599 where: short stacking energy: -141.718 Base-Backbone interact. energy: -0.378 local terms energy: -170.206636 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -526.089147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.089147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.089147 (E_RNA) where: Base-Base interactions energy: -370.765 where: short stacking energy: -152.739 Base-Backbone interact. energy: -0.051 local terms energy: -155.441465 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -524.170260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.170260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.170260 (E_RNA) where: Base-Base interactions energy: -357.488 where: short stacking energy: -152.078 Base-Backbone interact. energy: 1.132 local terms energy: -167.814823 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -444.233897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.233897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.233897 (E_RNA) where: Base-Base interactions energy: -277.217 where: short stacking energy: -128.733 Base-Backbone interact. energy: -0.217 local terms energy: -166.799168 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -29.289 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: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -426.712156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.712156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.712156 (E_RNA) where: Base-Base interactions energy: -281.874 where: short stacking energy: -121.810 Base-Backbone interact. energy: -0.863 local terms energy: -143.975749 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -339.684732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.684732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.684732 (E_RNA) where: Base-Base interactions energy: -207.988 where: short stacking energy: -105.728 Base-Backbone interact. energy: -0.984 local terms energy: -130.712987 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -16.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -308.401267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.401267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.401267 (E_RNA) where: Base-Base interactions energy: -193.063 where: short stacking energy: -86.256 Base-Backbone interact. energy: 0.177 local terms energy: -115.515615 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -18.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -180.712983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.712983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.712983 (E_RNA) where: Base-Base interactions energy: -84.699 where: short stacking energy: -46.626 Base-Backbone interact. energy: -0.784 local terms energy: -95.229700 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: 7.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -160.022072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.022072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.022072 (E_RNA) where: Base-Base interactions energy: -63.802 where: short stacking energy: -36.102 Base-Backbone interact. energy: -1.460 local terms energy: -94.760121 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: 2.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -553.624449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.624449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.624449 (E_RNA) where: Base-Base interactions energy: -377.451 where: short stacking energy: -152.468 Base-Backbone interact. energy: -0.073 local terms energy: -176.100662 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -541.363945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.363945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.363945 (E_RNA) where: Base-Base interactions energy: -363.226 where: short stacking energy: -168.045 Base-Backbone interact. energy: 0.084 local terms energy: -178.221191 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -35.377 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -26.248 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: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -524.577237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.577237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.577237 (E_RNA) where: Base-Base interactions energy: -360.554 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.397 local terms energy: -163.626273 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -37.606 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -520.980060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.980060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.980060 (E_RNA) where: Base-Base interactions energy: -362.044 where: short stacking energy: -145.732 Base-Backbone interact. energy: -0.810 local terms energy: -158.125978 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -463.809986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.809986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.809986 (E_RNA) where: Base-Base interactions energy: -298.417 where: short stacking energy: -133.531 Base-Backbone interact. energy: -0.249 local terms energy: -165.144755 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -41.364 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: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -416.818413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.818413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.818413 (E_RNA) where: Base-Base interactions energy: -287.935 where: short stacking energy: -107.319 Base-Backbone interact. energy: -0.365 local terms energy: -129.222453 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -27.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -370.143460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.143460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.143460 (E_RNA) where: Base-Base interactions energy: -232.711 where: short stacking energy: -100.396 Base-Backbone interact. energy: -0.279 local terms energy: -137.153868 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -27.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -271.597966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.597966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.597966 (E_RNA) where: Base-Base interactions energy: -147.231 where: short stacking energy: -83.992 Base-Backbone interact. energy: -0.379 local terms energy: -123.987611 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -17.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -160.687697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.687697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.687697 (E_RNA) where: Base-Base interactions energy: -66.535 where: short stacking energy: -48.445 Base-Backbone interact. energy: 1.866 local terms energy: -96.018956 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -1.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -142.014522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.014522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.014522 (E_RNA) where: Base-Base interactions energy: -54.335 where: short stacking energy: -42.809 Base-Backbone interact. energy: 0.209 local terms energy: -87.887896 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -10.692 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: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -565.027192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.027192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.027192 (E_RNA) where: Base-Base interactions energy: -394.805 where: short stacking energy: -154.767 Base-Backbone interact. energy: -0.337 local terms energy: -169.884758 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -36.969 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -47.460 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: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -537.315174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.315174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.315174 (E_RNA) where: Base-Base interactions energy: -360.242 where: short stacking energy: -164.537 Base-Backbone interact. energy: -0.109 local terms energy: -176.964413 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -512.928198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.928198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.928198 (E_RNA) where: Base-Base interactions energy: -362.863 where: short stacking energy: -146.394 Base-Backbone interact. energy: -0.473 local terms energy: -149.592216 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -526.876427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.876427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.876427 (E_RNA) where: Base-Base interactions energy: -356.632 where: short stacking energy: -142.770 Base-Backbone interact. energy: -0.044 local terms energy: -170.430411 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -44.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -462.205617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.205617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.205617 (E_RNA) where: Base-Base interactions energy: -311.550 where: short stacking energy: -133.574 Base-Backbone interact. energy: -0.287 local terms energy: -150.368263 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -21.979 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: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -446.786653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.786653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.786653 (E_RNA) where: Base-Base interactions energy: -303.813 where: short stacking energy: -131.131 Base-Backbone interact. energy: -0.386 local terms energy: -142.587435 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -36.023 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: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -398.872568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.872568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.872568 (E_RNA) where: Base-Base interactions energy: -258.569 where: short stacking energy: -114.110 Base-Backbone interact. energy: -0.196 local terms energy: -140.107198 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -34.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -261.727922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.727922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.727922 (E_RNA) where: Base-Base interactions energy: -134.687 where: short stacking energy: -65.007 Base-Backbone interact. energy: -0.525 local terms energy: -126.515745 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -12.242 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: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -164.612564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.612564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.612564 (E_RNA) where: Base-Base interactions energy: -62.935 where: short stacking energy: -40.356 Base-Backbone interact. energy: 0.638 local terms energy: -102.315517 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: 4.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -148.456788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.456788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.456788 (E_RNA) where: Base-Base interactions energy: -66.909 where: short stacking energy: -37.436 Base-Backbone interact. energy: -0.788 local terms energy: -80.759447 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: 5.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -575.630828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.630828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.630828 (E_RNA) where: Base-Base interactions energy: -407.429 where: short stacking energy: -155.920 Base-Backbone interact. energy: 2.171 local terms energy: -171.386263 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -522.190646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.190646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.190646 (E_RNA) where: Base-Base interactions energy: -358.236 where: short stacking energy: -147.722 Base-Backbone interact. energy: -0.760 local terms energy: -163.195026 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -38.838 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -534.467383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.467383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.467383 (E_RNA) where: Base-Base interactions energy: -363.542 where: short stacking energy: -152.333 Base-Backbone interact. energy: -0.187 local terms energy: -170.738933 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -45.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -498.341274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.341274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.341274 (E_RNA) where: Base-Base interactions energy: -336.651 where: short stacking energy: -140.434 Base-Backbone interact. energy: -0.105 local terms energy: -161.585490 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -457.721808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.721808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.721808 (E_RNA) where: Base-Base interactions energy: -301.769 where: short stacking energy: -140.594 Base-Backbone interact. energy: -0.798 local terms energy: -155.154681 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -43.401 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: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -449.883441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.883441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.883441 (E_RNA) where: Base-Base interactions energy: -295.293 where: short stacking energy: -138.013 Base-Backbone interact. energy: -0.607 local terms energy: -153.983744 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -410.504811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.504811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.504811 (E_RNA) where: Base-Base interactions energy: -270.049 where: short stacking energy: -115.054 Base-Backbone interact. energy: 0.413 local terms energy: -140.869162 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -25.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -225.640070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.640070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.640070 (E_RNA) where: Base-Base interactions energy: -117.820 where: short stacking energy: -52.578 Base-Backbone interact. energy: 0.821 local terms energy: -108.640649 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: 0.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -172.046442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.046442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.046442 (E_RNA) where: Base-Base interactions energy: -57.532 where: short stacking energy: -53.390 Base-Backbone interact. energy: -0.774 local terms energy: -113.741120 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -20.711 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: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -155.622874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.622874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.622874 (E_RNA) where: Base-Base interactions energy: -53.381 where: short stacking energy: -50.069 Base-Backbone interact. energy: -1.241 local terms energy: -101.000530 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -3.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -577.825006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.825006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.825006 (E_RNA) where: Base-Base interactions energy: -399.472 where: short stacking energy: -153.577 Base-Backbone interact. energy: -0.257 local terms energy: -178.289279 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -543.414765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.414765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.414765 (E_RNA) where: Base-Base interactions energy: -378.337 where: short stacking energy: -150.141 Base-Backbone interact. energy: 0.044 local terms energy: -165.122294 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -504.454455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.454455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.454455 (E_RNA) where: Base-Base interactions energy: -340.916 where: short stacking energy: -145.877 Base-Backbone interact. energy: -0.356 local terms energy: -163.182630 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -39.724 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: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -480.827986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.827986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.827986 (E_RNA) where: Base-Base interactions energy: -324.266 where: short stacking energy: -151.664 Base-Backbone interact. energy: -0.805 local terms energy: -155.756174 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -466.326339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.326339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.326339 (E_RNA) where: Base-Base interactions energy: -304.587 where: short stacking energy: -133.002 Base-Backbone interact. energy: -0.379 local terms energy: -162.237280 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -439.864944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.864944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.864944 (E_RNA) where: Base-Base interactions energy: -282.872 where: short stacking energy: -115.779 Base-Backbone interact. energy: -1.584 local terms energy: -155.409171 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -32.320 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: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -328.964284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.964284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.964284 (E_RNA) where: Base-Base interactions energy: -199.715 where: short stacking energy: -84.910 Base-Backbone interact. energy: -0.950 local terms energy: -128.299261 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -23.611 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: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -245.920582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.920582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.920582 (E_RNA) where: Base-Base interactions energy: -127.191 where: short stacking energy: -76.322 Base-Backbone interact. energy: -0.959 local terms energy: -117.771156 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -12.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -165.162044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.162044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.162044 (E_RNA) where: Base-Base interactions energy: -69.593 where: short stacking energy: -39.761 Base-Backbone interact. energy: 0.523 local terms energy: -96.091542 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -143.914033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.914033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.914033 (E_RNA) where: Base-Base interactions energy: -41.213 where: short stacking energy: -38.398 Base-Backbone interact. energy: -0.772 local terms energy: -101.928763 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: 0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -571.162222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.162222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.162222 (E_RNA) where: Base-Base interactions energy: -392.088 where: short stacking energy: -171.496 Base-Backbone interact. energy: -0.700 local terms energy: -180.574969 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.201 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -541.312102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.312102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.312102 (E_RNA) where: Base-Base interactions energy: -368.125 where: short stacking energy: -147.962 Base-Backbone interact. energy: -0.288 local terms energy: -172.899534 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -517.188887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.188887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.188887 (E_RNA) where: Base-Base interactions energy: -324.121 where: short stacking energy: -144.472 Base-Backbone interact. energy: -0.039 local terms energy: -193.028700 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -484.753694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.753694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.753694 (E_RNA) where: Base-Base interactions energy: -318.897 where: short stacking energy: -151.913 Base-Backbone interact. energy: -0.195 local terms energy: -165.661492 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -499.356143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.356143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.356143 (E_RNA) where: Base-Base interactions energy: -334.390 where: short stacking energy: -153.032 Base-Backbone interact. energy: -0.232 local terms energy: -164.734601 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -428.347109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.347109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.347109 (E_RNA) where: Base-Base interactions energy: -274.317 where: short stacking energy: -128.177 Base-Backbone interact. energy: -0.241 local terms energy: -153.789889 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -338.580881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.580881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.580881 (E_RNA) where: Base-Base interactions energy: -214.297 where: short stacking energy: -93.635 Base-Backbone interact. energy: 0.134 local terms energy: -124.418394 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -18.778 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: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -262.488131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.488131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.488131 (E_RNA) where: Base-Base interactions energy: -148.479 where: short stacking energy: -68.987 Base-Backbone interact. energy: 0.122 local terms energy: -114.130963 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -8.212 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: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -176.635259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.635259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.635259 (E_RNA) where: Base-Base interactions energy: -60.315 where: short stacking energy: -54.608 Base-Backbone interact. energy: 0.930 local terms energy: -118.310439 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -10.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -149.222157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.222157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.222157 (E_RNA) where: Base-Base interactions energy: -52.267 where: short stacking energy: -48.113 Base-Backbone interact. energy: -0.582 local terms energy: -96.373227 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -1.288 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: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -561.968355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.968355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.968355 (E_RNA) where: Base-Base interactions energy: -384.057 where: short stacking energy: -145.614 Base-Backbone interact. energy: -0.176 local terms energy: -177.735121 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -547.647471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.647471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.647471 (E_RNA) where: Base-Base interactions energy: -375.420 where: short stacking energy: -153.702 Base-Backbone interact. energy: 0.472 local terms energy: -172.699589 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -524.764492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.764492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.764492 (E_RNA) where: Base-Base interactions energy: -348.153 where: short stacking energy: -155.125 Base-Backbone interact. energy: -0.029 local terms energy: -176.582967 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -501.342072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.342072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.342072 (E_RNA) where: Base-Base interactions energy: -330.038 where: short stacking energy: -141.014 Base-Backbone interact. energy: -0.350 local terms energy: -170.953408 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -440.937702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.937702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.937702 (E_RNA) where: Base-Base interactions energy: -283.994 where: short stacking energy: -128.687 Base-Backbone interact. energy: 0.078 local terms energy: -157.021585 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -430.130140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.130140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.130140 (E_RNA) where: Base-Base interactions energy: -273.765 where: short stacking energy: -114.014 Base-Backbone interact. energy: 0.214 local terms energy: -156.579428 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -29.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -379.186917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.186917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.186917 (E_RNA) where: Base-Base interactions energy: -244.722 where: short stacking energy: -96.584 Base-Backbone interact. energy: 1.908 local terms energy: -136.373172 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -17.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -269.094089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.094089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.094089 (E_RNA) where: Base-Base interactions energy: -145.749 where: short stacking energy: -70.749 Base-Backbone interact. energy: -0.494 local terms energy: -122.851436 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -10.105 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: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -159.842190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.842190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.842190 (E_RNA) where: Base-Base interactions energy: -59.994 where: short stacking energy: -36.479 Base-Backbone interact. energy: -0.579 local terms energy: -100.063604 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: 3.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -153.120201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.120201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.120201 (E_RNA) where: Base-Base interactions energy: -62.026 where: short stacking energy: -52.326 Base-Backbone interact. energy: -0.927 local terms energy: -90.167294 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -0.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -562.053161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.053161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.053161 (E_RNA) where: Base-Base interactions energy: -386.187 where: short stacking energy: -151.097 Base-Backbone interact. energy: -0.105 local terms energy: -175.761484 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -544.495216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.495216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.495216 (E_RNA) where: Base-Base interactions energy: -374.797 where: short stacking energy: -152.566 Base-Backbone interact. energy: -0.123 local terms energy: -169.574970 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -517.133671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.133671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.133671 (E_RNA) where: Base-Base interactions energy: -340.804 where: short stacking energy: -153.545 Base-Backbone interact. energy: -1.183 local terms energy: -175.147134 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -512.502887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.502887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.502887 (E_RNA) where: Base-Base interactions energy: -343.328 where: short stacking energy: -145.591 Base-Backbone interact. energy: -0.307 local terms energy: -168.868454 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -50.558 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: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -456.777766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.777766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.777766 (E_RNA) where: Base-Base interactions energy: -305.202 where: short stacking energy: -134.062 Base-Backbone interact. energy: -0.101 local terms energy: -151.474591 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -30.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -423.941153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.941153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.941153 (E_RNA) where: Base-Base interactions energy: -277.105 where: short stacking energy: -125.488 Base-Backbone interact. energy: -0.197 local terms energy: -146.639334 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -17.874 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: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -408.065310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.065310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.065310 (E_RNA) where: Base-Base interactions energy: -265.893 where: short stacking energy: -96.148 Base-Backbone interact. energy: 2.183 local terms energy: -144.355833 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -35.577 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -25.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -262.448396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.448396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.448396 (E_RNA) where: Base-Base interactions energy: -155.050 where: short stacking energy: -87.306 Base-Backbone interact. energy: -0.415 local terms energy: -106.983549 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -12.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -155.304319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.304319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.304319 (E_RNA) where: Base-Base interactions energy: -56.685 where: short stacking energy: -39.205 Base-Backbone interact. energy: 1.992 local terms energy: -100.611303 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -7.980 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: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -146.731399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.731399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.731399 (E_RNA) where: Base-Base interactions energy: -53.216 where: short stacking energy: -48.426 Base-Backbone interact. energy: -0.592 local terms energy: -92.923723 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -7.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -546.783660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.783660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.783660 (E_RNA) where: Base-Base interactions energy: -369.085 where: short stacking energy: -150.536 Base-Backbone interact. energy: -0.262 local terms energy: -177.436463 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -42.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -544.536863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.536863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.536863 (E_RNA) where: Base-Base interactions energy: -380.675 where: short stacking energy: -162.531 Base-Backbone interact. energy: -0.778 local terms energy: -163.084507 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -38.831 flat angles P-C4'-P energy: -25.005 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: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -489.094842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.094842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.094842 (E_RNA) where: Base-Base interactions energy: -319.790 where: short stacking energy: -145.546 Base-Backbone interact. energy: -0.221 local terms energy: -169.084530 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -44.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -511.483695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.483695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.483695 (E_RNA) where: Base-Base interactions energy: -342.053 where: short stacking energy: -140.931 Base-Backbone interact. energy: 1.469 local terms energy: -170.899132 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -44.422 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: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -479.634287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.634287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.634287 (E_RNA) where: Base-Base interactions energy: -319.051 where: short stacking energy: -132.609 Base-Backbone interact. energy: -0.075 local terms energy: -160.508555 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -19.968 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: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -419.666415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.666415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.666415 (E_RNA) where: Base-Base interactions energy: -304.151 where: short stacking energy: -117.930 Base-Backbone interact. energy: -0.757 local terms energy: -114.758182 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -4.398 tors. eta vs tors. theta energy: -26.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -415.956786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.956786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.956786 (E_RNA) where: Base-Base interactions energy: -277.424 where: short stacking energy: -125.682 Base-Backbone interact. energy: -0.503 local terms energy: -138.030033 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -33.125 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: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -272.540589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.540589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.540589 (E_RNA) where: Base-Base interactions energy: -140.063 where: short stacking energy: -65.293 Base-Backbone interact. energy: -0.536 local terms energy: -131.941725 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -13.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -163.157708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.157708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.157708 (E_RNA) where: Base-Base interactions energy: -63.177 where: short stacking energy: -52.483 Base-Backbone interact. energy: 0.657 local terms energy: -100.637581 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -0.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -152.782788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.782788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.782788 (E_RNA) where: Base-Base interactions energy: -38.278 where: short stacking energy: -36.290 Base-Backbone interact. energy: 0.498 local terms energy: -117.282329 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -35.943 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -6.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.279 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -563.483131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.483131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.483131 (E_RNA) where: Base-Base interactions energy: -384.535 where: short stacking energy: -161.916 Base-Backbone interact. energy: -0.549 local terms energy: -178.398777 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -549.081481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.081481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.081481 (E_RNA) where: Base-Base interactions energy: -379.552 where: short stacking energy: -143.547 Base-Backbone interact. energy: -0.815 local terms energy: -168.714601 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -41.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -505.080813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.080813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.080813 (E_RNA) where: Base-Base interactions energy: -345.005 where: short stacking energy: -153.773 Base-Backbone interact. energy: -0.147 local terms energy: -159.928217 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -47.120 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: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -512.031828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.031828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.031828 (E_RNA) where: Base-Base interactions energy: -339.637 where: short stacking energy: -161.176 Base-Backbone interact. energy: -0.017 local terms energy: -172.378457 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -22.323 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: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -427.310242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.310242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.310242 (E_RNA) where: Base-Base interactions energy: -273.132 where: short stacking energy: -103.752 Base-Backbone interact. energy: 1.561 local terms energy: -156.154400 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -26.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -426.092050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.092050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.092050 (E_RNA) where: Base-Base interactions energy: -274.165 where: short stacking energy: -136.807 Base-Backbone interact. energy: -0.395 local terms energy: -151.532497 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -35.734 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: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -421.284958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.284958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.284958 (E_RNA) where: Base-Base interactions energy: -279.492 where: short stacking energy: -109.947 Base-Backbone interact. energy: -0.759 local terms energy: -141.034122 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -38.924 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -26.436 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: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -288.476624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.476624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.476624 (E_RNA) where: Base-Base interactions energy: -167.916 where: short stacking energy: -82.668 Base-Backbone interact. energy: -1.261 local terms energy: -119.299543 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -17.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -205.036102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.036102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.036102 (E_RNA) where: Base-Base interactions energy: -120.255 where: short stacking energy: -59.634 Base-Backbone interact. energy: 0.019 local terms energy: -85.791920 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: 2.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -155.386181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.386181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.386181 (E_RNA) where: Base-Base interactions energy: -55.051 where: short stacking energy: -41.697 Base-Backbone interact. energy: -2.270 local terms energy: -99.265437 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: 5.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -562.582115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.582115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.582115 (E_RNA) where: Base-Base interactions energy: -383.611 where: short stacking energy: -159.043 Base-Backbone interact. energy: -0.958 local terms energy: -178.012874 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -539.497548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.497548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.497548 (E_RNA) where: Base-Base interactions energy: -366.143 where: short stacking energy: -155.015 Base-Backbone interact. energy: 0.859 local terms energy: -174.212918 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -520.545178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.545178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.545178 (E_RNA) where: Base-Base interactions energy: -346.631 where: short stacking energy: -167.150 Base-Backbone interact. energy: -0.072 local terms energy: -173.842381 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -461.764180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.764180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.764180 (E_RNA) where: Base-Base interactions energy: -314.185 where: short stacking energy: -112.891 Base-Backbone interact. energy: 1.451 local terms energy: -149.096952 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -24.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -448.689706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.689706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.689706 (E_RNA) where: Base-Base interactions energy: -299.104 where: short stacking energy: -126.653 Base-Backbone interact. energy: 1.120 local terms energy: -150.705714 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -431.391521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.391521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.391521 (E_RNA) where: Base-Base interactions energy: -291.326 where: short stacking energy: -123.612 Base-Backbone interact. energy: -1.071 local terms energy: -138.994267 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -12.557 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: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -395.179570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.179570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.179570 (E_RNA) where: Base-Base interactions energy: -254.349 where: short stacking energy: -111.067 Base-Backbone interact. energy: -0.156 local terms energy: -140.674636 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -23.364 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: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -283.927425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.927425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.927425 (E_RNA) where: Base-Base interactions energy: -161.290 where: short stacking energy: -85.980 Base-Backbone interact. energy: -1.086 local terms energy: -122.147685 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -13.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -191.089768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.089768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.089768 (E_RNA) where: Base-Base interactions energy: -91.575 where: short stacking energy: -51.262 Base-Backbone interact. energy: -0.781 local terms energy: -98.733877 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: 4.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -152.700791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.700791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.700791 (E_RNA) where: Base-Base interactions energy: -67.439 where: short stacking energy: -44.937 Base-Backbone interact. energy: -0.109 local terms energy: -86.529248 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: 0.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -545.114750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.114750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.114750 (E_RNA) where: Base-Base interactions energy: -363.123 where: short stacking energy: -156.556 Base-Backbone interact. energy: -0.166 local terms energy: -181.825752 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -44.737 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: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -542.838790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.838790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.838790 (E_RNA) where: Base-Base interactions energy: -382.900 where: short stacking energy: -152.043 Base-Backbone interact. energy: -0.070 local terms energy: -159.868736 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -529.196485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.196485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.196485 (E_RNA) where: Base-Base interactions energy: -366.211 where: short stacking energy: -162.732 Base-Backbone interact. energy: -0.766 local terms energy: -162.219602 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -458.287236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.287236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.287236 (E_RNA) where: Base-Base interactions energy: -317.913 where: short stacking energy: -136.587 Base-Backbone interact. energy: -0.131 local terms energy: -140.242637 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -39.153 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: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -472.291387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.291387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.291387 (E_RNA) where: Base-Base interactions energy: -316.844 where: short stacking energy: -139.616 Base-Backbone interact. energy: -1.066 local terms energy: -154.381432 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -24.632 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: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -445.180133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.180133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.180133 (E_RNA) where: Base-Base interactions energy: -302.828 where: short stacking energy: -136.914 Base-Backbone interact. energy: -0.707 local terms energy: -141.645273 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -42.411 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: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -413.759107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.759107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.759107 (E_RNA) where: Base-Base interactions energy: -279.466 where: short stacking energy: -107.120 Base-Backbone interact. energy: -0.337 local terms energy: -133.956010 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -33.452 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: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -277.145268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.145268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.145268 (E_RNA) where: Base-Base interactions energy: -157.148 where: short stacking energy: -82.263 Base-Backbone interact. energy: 4.676 local terms energy: -124.673101 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -20.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -170.535274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.535274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.535274 (E_RNA) where: Base-Base interactions energy: -64.708 where: short stacking energy: -61.847 Base-Backbone interact. energy: 1.158 local terms energy: -108.455395 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -23.892 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: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -161.180462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.180462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.180462 (E_RNA) where: Base-Base interactions energy: -64.586 where: short stacking energy: -55.915 Base-Backbone interact. energy: 1.350 local terms energy: -97.944418 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: 0.319 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: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -557.271199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.271199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.271199 (E_RNA) where: Base-Base interactions energy: -384.071 where: short stacking energy: -154.655 Base-Backbone interact. energy: -1.073 local terms energy: -172.126703 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -554.060648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.060648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.060648 (E_RNA) where: Base-Base interactions energy: -392.192 where: short stacking energy: -156.442 Base-Backbone interact. energy: -0.294 local terms energy: -161.574786 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -20.212 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: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -521.751597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.751597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.751597 (E_RNA) where: Base-Base interactions energy: -343.495 where: short stacking energy: -156.326 Base-Backbone interact. energy: -0.330 local terms energy: -177.926745 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -509.098162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.098162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.098162 (E_RNA) where: Base-Base interactions energy: -341.633 where: short stacking energy: -159.849 Base-Backbone interact. energy: -0.478 local terms energy: -166.987410 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -21.846 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: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -447.995632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.995632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.995632 (E_RNA) where: Base-Base interactions energy: -306.757 where: short stacking energy: -117.304 Base-Backbone interact. energy: -0.890 local terms energy: -140.348630 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -427.390488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.390488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.390488 (E_RNA) where: Base-Base interactions energy: -277.480 where: short stacking energy: -119.957 Base-Backbone interact. energy: 0.605 local terms energy: -150.516284 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -30.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -423.284640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.284640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.284640 (E_RNA) where: Base-Base interactions energy: -276.492 where: short stacking energy: -131.135 Base-Backbone interact. energy: 0.089 local terms energy: -146.881641 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -23.565 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: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -266.964008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.964008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.964008 (E_RNA) where: Base-Base interactions energy: -139.900 where: short stacking energy: -69.024 Base-Backbone interact. energy: -1.161 local terms energy: -125.903417 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -14.176 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: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -179.327124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.327124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.327124 (E_RNA) where: Base-Base interactions energy: -71.887 where: short stacking energy: -45.697 Base-Backbone interact. energy: 0.524 local terms energy: -107.963834 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -1.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -173.297681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.297681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.297681 (E_RNA) where: Base-Base interactions energy: -76.933 where: short stacking energy: -38.049 Base-Backbone interact. energy: 0.703 local terms energy: -97.068085 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -0.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -574.575844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.575844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.575844 (E_RNA) where: Base-Base interactions energy: -385.460 where: short stacking energy: -171.108 Base-Backbone interact. energy: 0.008 local terms energy: -189.123625 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -44.224 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: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -551.082862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.082862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.082862 (E_RNA) where: Base-Base interactions energy: -375.525 where: short stacking energy: -149.204 Base-Backbone interact. energy: 0.780 local terms energy: -177.294581 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -44.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -499.105036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.105036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.105036 (E_RNA) where: Base-Base interactions energy: -344.057 where: short stacking energy: -143.907 Base-Backbone interact. energy: -0.746 local terms energy: -154.302130 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -500.146195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.146195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.146195 (E_RNA) where: Base-Base interactions energy: -327.093 where: short stacking energy: -145.355 Base-Backbone interact. energy: -0.679 local terms energy: -172.373718 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -30.209 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: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -459.023238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.023238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.023238 (E_RNA) where: Base-Base interactions energy: -312.119 where: short stacking energy: -122.845 Base-Backbone interact. energy: 0.593 local terms energy: -147.496831 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -415.468117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.468117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.468117 (E_RNA) where: Base-Base interactions energy: -269.884 where: short stacking energy: -115.495 Base-Backbone interact. energy: -0.698 local terms energy: -144.886032 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -34.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -420.586775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.586775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.586775 (E_RNA) where: Base-Base interactions energy: -275.505 where: short stacking energy: -115.975 Base-Backbone interact. energy: 0.402 local terms energy: -145.484248 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -33.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -278.915927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.915927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.915927 (E_RNA) where: Base-Base interactions energy: -160.547 where: short stacking energy: -79.319 Base-Backbone interact. energy: -1.045 local terms energy: -117.324398 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -14.495 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: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -171.932081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.932081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.932081 (E_RNA) where: Base-Base interactions energy: -75.610 where: short stacking energy: -46.615 Base-Backbone interact. energy: -0.222 local terms energy: -96.258997 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: 5.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -148.782654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.782654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.782654 (E_RNA) where: Base-Base interactions energy: -53.574 where: short stacking energy: -31.842 Base-Backbone interact. energy: -0.410 local terms energy: -94.798756 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: 2.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -565.480114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.480114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.480114 (E_RNA) where: Base-Base interactions energy: -385.502 where: short stacking energy: -163.619 Base-Backbone interact. energy: -0.603 local terms energy: -179.375832 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -551.175327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.175327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.175327 (E_RNA) where: Base-Base interactions energy: -376.766 where: short stacking energy: -147.543 Base-Backbone interact. energy: 0.588 local terms energy: -174.997260 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -512.404998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.404998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.404998 (E_RNA) where: Base-Base interactions energy: -346.596 where: short stacking energy: -148.188 Base-Backbone interact. energy: -0.629 local terms energy: -165.180724 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -503.485266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.485266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.485266 (E_RNA) where: Base-Base interactions energy: -320.485 where: short stacking energy: -138.926 Base-Backbone interact. energy: -2.205 local terms energy: -180.796047 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -31.619 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: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -454.858311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.858311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.858311 (E_RNA) where: Base-Base interactions energy: -306.556 where: short stacking energy: -132.280 Base-Backbone interact. energy: -0.357 local terms energy: -147.945892 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -433.506447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.506447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.506447 (E_RNA) where: Base-Base interactions energy: -296.022 where: short stacking energy: -120.063 Base-Backbone interact. energy: -0.430 local terms energy: -137.053984 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -31.053 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: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -430.790774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.790774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.790774 (E_RNA) where: Base-Base interactions energy: -283.764 where: short stacking energy: -124.645 Base-Backbone interact. energy: -0.179 local terms energy: -146.847729 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -287.625512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.625512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.625512 (E_RNA) where: Base-Base interactions energy: -177.375 where: short stacking energy: -82.090 Base-Backbone interact. energy: 0.872 local terms energy: -111.936979 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -8.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -156.811029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.811029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.811029 (E_RNA) where: Base-Base interactions energy: -57.621 where: short stacking energy: -30.941 Base-Backbone interact. energy: 0.619 local terms energy: -99.808909 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: 8.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -153.593671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.593671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.593671 (E_RNA) where: Base-Base interactions energy: -61.782 where: short stacking energy: -54.982 Base-Backbone interact. energy: 0.879 local terms energy: -92.690593 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -5.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -551.054850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.054850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.054850 (E_RNA) where: Base-Base interactions energy: -383.148 where: short stacking energy: -149.328 Base-Backbone interact. energy: -0.482 local terms energy: -167.424900 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -551.829194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.829194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.829194 (E_RNA) where: Base-Base interactions energy: -378.693 where: short stacking energy: -156.967 Base-Backbone interact. energy: 1.114 local terms energy: -174.265668 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -523.323179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.323179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.323179 (E_RNA) where: Base-Base interactions energy: -340.784 where: short stacking energy: -150.552 Base-Backbone interact. energy: 0.486 local terms energy: -183.025566 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -49.921 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: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -508.520201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.520201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.520201 (E_RNA) where: Base-Base interactions energy: -327.430 where: short stacking energy: -149.478 Base-Backbone interact. energy: -1.221 local terms energy: -179.868981 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -455.625673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.625673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.625673 (E_RNA) where: Base-Base interactions energy: -298.368 where: short stacking energy: -143.420 Base-Backbone interact. energy: -0.235 local terms energy: -157.022685 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -43.940 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: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -434.094460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.094460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.094460 (E_RNA) where: Base-Base interactions energy: -290.297 where: short stacking energy: -126.481 Base-Backbone interact. energy: -0.390 local terms energy: -143.407258 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -34.151 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: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -435.747299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.747299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.747299 (E_RNA) where: Base-Base interactions energy: -311.084 where: short stacking energy: -130.497 Base-Backbone interact. energy: -0.973 local terms energy: -123.690232 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -30.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -288.566844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.566844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.566844 (E_RNA) where: Base-Base interactions energy: -164.197 where: short stacking energy: -66.767 Base-Backbone interact. energy: -0.071 local terms energy: -124.488299 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -13.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -202.930540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.930540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.930540 (E_RNA) where: Base-Base interactions energy: -101.780 where: short stacking energy: -63.264 Base-Backbone interact. energy: -0.682 local terms energy: -100.468864 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -1.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -154.418891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.418891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.418891 (E_RNA) where: Base-Base interactions energy: -60.895 where: short stacking energy: -42.132 Base-Backbone interact. energy: -0.509 local terms energy: -94.580286 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: 10.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -555.705434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.705434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.705434 (E_RNA) where: Base-Base interactions energy: -374.135 where: short stacking energy: -154.006 Base-Backbone interact. energy: -0.664 local terms energy: -180.905943 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -41.333 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: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -555.853765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.853765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.853765 (E_RNA) where: Base-Base interactions energy: -385.028 where: short stacking energy: -150.336 Base-Backbone interact. energy: -0.133 local terms energy: -170.692178 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -527.674971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.674971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.674971 (E_RNA) where: Base-Base interactions energy: -352.479 where: short stacking energy: -165.249 Base-Backbone interact. energy: 0.960 local terms energy: -176.155696 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -52.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -516.179883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.179883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.179883 (E_RNA) where: Base-Base interactions energy: -346.235 where: short stacking energy: -160.079 Base-Backbone interact. energy: 0.425 local terms energy: -170.369303 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -460.584758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.584758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.584758 (E_RNA) where: Base-Base interactions energy: -313.862 where: short stacking energy: -131.396 Base-Backbone interact. energy: -0.667 local terms energy: -146.055320 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -428.925822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.925822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.925822 (E_RNA) where: Base-Base interactions energy: -278.742 where: short stacking energy: -124.534 Base-Backbone interact. energy: -0.232 local terms energy: -149.952009 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -35.146 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: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -424.458647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.458647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.458647 (E_RNA) where: Base-Base interactions energy: -288.447 where: short stacking energy: -106.008 Base-Backbone interact. energy: -0.775 local terms energy: -135.237401 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -32.362 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: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -314.479316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.479316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.479316 (E_RNA) where: Base-Base interactions energy: -189.006 where: short stacking energy: -87.027 Base-Backbone interact. energy: 0.061 local terms energy: -125.534228 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -18.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -160.674614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.674614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.674614 (E_RNA) where: Base-Base interactions energy: -64.261 where: short stacking energy: -42.556 Base-Backbone interact. energy: -0.283 local terms energy: -96.130039 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: 5.985 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: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -159.110081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.110081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.110081 (E_RNA) where: Base-Base interactions energy: -65.932 where: short stacking energy: -52.278 Base-Backbone interact. energy: -1.866 local terms energy: -91.312430 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -18.526 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: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -564.036151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.036151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.036151 (E_RNA) where: Base-Base interactions energy: -386.064 where: short stacking energy: -173.361 Base-Backbone interact. energy: -0.627 local terms energy: -177.345065 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -545.267665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.267665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.267665 (E_RNA) where: Base-Base interactions energy: -369.839 where: short stacking energy: -160.045 Base-Backbone interact. energy: -0.056 local terms energy: -175.372732 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -521.243949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.243949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.243949 (E_RNA) where: Base-Base interactions energy: -351.813 where: short stacking energy: -157.107 Base-Backbone interact. energy: 2.214 local terms energy: -171.645184 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -489.459571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.459571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.459571 (E_RNA) where: Base-Base interactions energy: -340.475 where: short stacking energy: -129.576 Base-Backbone interact. energy: 1.191 local terms energy: -150.175552 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -35.035 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: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -507.385195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.385195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.385195 (E_RNA) where: Base-Base interactions energy: -331.273 where: short stacking energy: -144.318 Base-Backbone interact. energy: -0.059 local terms energy: -176.053469 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -423.304882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.304882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.304882 (E_RNA) where: Base-Base interactions energy: -290.062 where: short stacking energy: -113.492 Base-Backbone interact. energy: 0.361 local terms energy: -133.603216 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -22.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -404.658792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.658792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.658792 (E_RNA) where: Base-Base interactions energy: -273.572 where: short stacking energy: -121.985 Base-Backbone interact. energy: 0.584 local terms energy: -131.671050 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -22.552 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: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -297.407343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.407343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.407343 (E_RNA) where: Base-Base interactions energy: -171.149 where: short stacking energy: -80.461 Base-Backbone interact. energy: -0.418 local terms energy: -125.839767 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -11.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -165.887655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.887655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.887655 (E_RNA) where: Base-Base interactions energy: -54.300 where: short stacking energy: -45.526 Base-Backbone interact. energy: -0.388 local terms energy: -111.199622 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -1.895 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: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -149.943046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.943046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.943046 (E_RNA) where: Base-Base interactions energy: -48.357 where: short stacking energy: -40.398 Base-Backbone interact. energy: 0.392 local terms energy: -101.977922 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -0.255 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: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -561.276723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.276723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.276723 (E_RNA) where: Base-Base interactions energy: -381.305 where: short stacking energy: -159.891 Base-Backbone interact. energy: -0.062 local terms energy: -179.909799 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -46.366 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: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -543.811060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.811060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.811060 (E_RNA) where: Base-Base interactions energy: -355.340 where: short stacking energy: -150.571 Base-Backbone interact. energy: -0.050 local terms energy: -188.421344 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -52.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -525.895976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.895976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.895976 (E_RNA) where: Base-Base interactions energy: -379.183 where: short stacking energy: -142.976 Base-Backbone interact. energy: 0.430 local terms energy: -147.143567 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -486.308678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.308678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.308678 (E_RNA) where: Base-Base interactions energy: -331.763 where: short stacking energy: -141.696 Base-Backbone interact. energy: -0.276 local terms energy: -154.269953 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -482.763253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.763253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.763253 (E_RNA) where: Base-Base interactions energy: -321.369 where: short stacking energy: -130.623 Base-Backbone interact. energy: -0.282 local terms energy: -161.262877 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -404.474636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.474636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.474636 (E_RNA) where: Base-Base interactions energy: -252.444 where: short stacking energy: -108.560 Base-Backbone interact. energy: 0.262 local terms energy: -152.292359 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -34.667 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: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -430.230584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.230584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.230584 (E_RNA) where: Base-Base interactions energy: -291.288 where: short stacking energy: -130.281 Base-Backbone interact. energy: -0.683 local terms energy: -138.259445 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -35.011 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: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -307.735864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.735864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.735864 (E_RNA) where: Base-Base interactions energy: -200.239 where: short stacking energy: -72.416 Base-Backbone interact. energy: 0.886 local terms energy: -108.397980 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -17.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -182.416861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.416861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.416861 (E_RNA) where: Base-Base interactions energy: -69.041 where: short stacking energy: -39.491 Base-Backbone interact. energy: 1.056 local terms energy: -114.431365 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -2.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -162.697978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.697978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.697978 (E_RNA) where: Base-Base interactions energy: -68.371 where: short stacking energy: -36.327 Base-Backbone interact. energy: 4.277 local terms energy: -98.604534 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: 4.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -549.526145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.526145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.526145 (E_RNA) where: Base-Base interactions energy: -372.826 where: short stacking energy: -155.415 Base-Backbone interact. energy: -0.235 local terms energy: -176.465815 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -559.523425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.523425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.523425 (E_RNA) where: Base-Base interactions energy: -383.403 where: short stacking energy: -165.264 Base-Backbone interact. energy: 1.758 local terms energy: -177.886484 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -519.198017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.198017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.198017 (E_RNA) where: Base-Base interactions energy: -353.784 where: short stacking energy: -148.486 Base-Backbone interact. energy: -0.391 local terms energy: -165.022407 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -492.917667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.917667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.917667 (E_RNA) where: Base-Base interactions energy: -325.889 where: short stacking energy: -125.384 Base-Backbone interact. energy: 1.131 local terms energy: -168.160049 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -464.836225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.836225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.836225 (E_RNA) where: Base-Base interactions energy: -298.861 where: short stacking energy: -132.937 Base-Backbone interact. energy: 1.619 local terms energy: -167.593582 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -37.077 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: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -403.207142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.207142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.207142 (E_RNA) where: Base-Base interactions energy: -254.045 where: short stacking energy: -119.959 Base-Backbone interact. energy: -0.140 local terms energy: -149.022369 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -31.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -400.075433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.075433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.075433 (E_RNA) where: Base-Base interactions energy: -277.827 where: short stacking energy: -122.816 Base-Backbone interact. energy: -0.885 local terms energy: -121.499129 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -28.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -278.478430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.478430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.478430 (E_RNA) where: Base-Base interactions energy: -152.349 where: short stacking energy: -83.500 Base-Backbone interact. energy: 0.020 local terms energy: -126.149834 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -12.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -168.071900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.071900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.071900 (E_RNA) where: Base-Base interactions energy: -84.068 where: short stacking energy: -52.827 Base-Backbone interact. energy: 0.121 local terms energy: -84.124692 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: 3.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -159.165181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.165181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.165181 (E_RNA) where: Base-Base interactions energy: -60.327 where: short stacking energy: -45.226 Base-Backbone interact. energy: -1.322 local terms energy: -97.515463 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -8.605 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: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -553.369320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.369320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.369320 (E_RNA) where: Base-Base interactions energy: -375.194 where: short stacking energy: -151.905 Base-Backbone interact. energy: -0.135 local terms energy: -178.040394 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -548.524322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.524322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.524322 (E_RNA) where: Base-Base interactions energy: -383.006 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.248 local terms energy: -165.284729 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -505.520190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.520190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.520190 (E_RNA) where: Base-Base interactions energy: -344.819 where: short stacking energy: -163.521 Base-Backbone interact. energy: 1.539 local terms energy: -162.239511 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -476.714112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.714112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.714112 (E_RNA) where: Base-Base interactions energy: -312.328 where: short stacking energy: -144.553 Base-Backbone interact. energy: 2.739 local terms energy: -167.125704 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -40.650 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -42.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -469.360260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.360260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.360260 (E_RNA) where: Base-Base interactions energy: -321.335 where: short stacking energy: -140.680 Base-Backbone interact. energy: -0.112 local terms energy: -147.913420 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -34.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -422.117576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.117576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.117576 (E_RNA) where: Base-Base interactions energy: -273.392 where: short stacking energy: -123.548 Base-Backbone interact. energy: -0.692 local terms energy: -148.033615 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -35.954 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: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -391.113734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.113734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.113734 (E_RNA) where: Base-Base interactions energy: -242.185 where: short stacking energy: -104.402 Base-Backbone interact. energy: -0.482 local terms energy: -149.061740 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -266.053872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.053872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.053872 (E_RNA) where: Base-Base interactions energy: -147.542 where: short stacking energy: -78.569 Base-Backbone interact. energy: 0.040 local terms energy: -118.550955 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -15.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -176.820207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.820207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.820207 (E_RNA) where: Base-Base interactions energy: -75.214 where: short stacking energy: -50.626 Base-Backbone interact. energy: -1.825 local terms energy: -99.780863 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: 7.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -152.830505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.830505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.830505 (E_RNA) where: Base-Base interactions energy: -53.123 where: short stacking energy: -45.765 Base-Backbone interact. energy: -0.749 local terms energy: -98.958298 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -1.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -561.770342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.770342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.770342 (E_RNA) where: Base-Base interactions energy: -377.049 where: short stacking energy: -156.989 Base-Backbone interact. energy: -0.878 local terms energy: -183.843708 where: bonds (distance) C4'-P energy: -34.224 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -556.574945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.574945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.574945 (E_RNA) where: Base-Base interactions energy: -392.898 where: short stacking energy: -165.845 Base-Backbone interact. energy: 0.502 local terms energy: -164.179007 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -524.300090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.300090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.300090 (E_RNA) where: Base-Base interactions energy: -356.391 where: short stacking energy: -153.049 Base-Backbone interact. energy: -0.899 local terms energy: -167.010535 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -494.399704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.399704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.399704 (E_RNA) where: Base-Base interactions energy: -331.479 where: short stacking energy: -148.368 Base-Backbone interact. energy: -0.089 local terms energy: -162.832545 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -39.728 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: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -482.330230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.330230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.330230 (E_RNA) where: Base-Base interactions energy: -335.048 where: short stacking energy: -146.287 Base-Backbone interact. energy: -0.461 local terms energy: -146.821289 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -441.018962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.018962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.018962 (E_RNA) where: Base-Base interactions energy: -289.249 where: short stacking energy: -127.985 Base-Backbone interact. energy: -0.375 local terms energy: -151.394172 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -37.069 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: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -372.761803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.761803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.761803 (E_RNA) where: Base-Base interactions energy: -248.777 where: short stacking energy: -93.216 Base-Backbone interact. energy: 0.409 local terms energy: -124.393760 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -20.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -276.901075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.901075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.901075 (E_RNA) where: Base-Base interactions energy: -165.328 where: short stacking energy: -82.678 Base-Backbone interact. energy: -0.753 local terms energy: -112.790542 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -12.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.970 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -181.288609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.288609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.288609 (E_RNA) where: Base-Base interactions energy: -76.761 where: short stacking energy: -56.354 Base-Backbone interact. energy: -2.931 local terms energy: -101.596771 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -3.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -150.933033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.933033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.933033 (E_RNA) where: Base-Base interactions energy: -46.994 where: short stacking energy: -40.719 Base-Backbone interact. energy: 0.529 local terms energy: -104.960849 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: 3.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -567.469558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.469558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.469558 (E_RNA) where: Base-Base interactions energy: -382.085 where: short stacking energy: -160.593 Base-Backbone interact. energy: -0.119 local terms energy: -185.265135 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -52.140 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: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -554.946905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.946905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.946905 (E_RNA) where: Base-Base interactions energy: -376.587 where: short stacking energy: -156.245 Base-Backbone interact. energy: -0.246 local terms energy: -178.113584 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -42.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -519.617788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.617788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.617788 (E_RNA) where: Base-Base interactions energy: -346.702 where: short stacking energy: -157.602 Base-Backbone interact. energy: 0.976 local terms energy: -173.891385 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -43.651 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: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -466.477836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.477836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.477836 (E_RNA) where: Base-Base interactions energy: -306.028 where: short stacking energy: -142.339 Base-Backbone interact. energy: -0.191 local terms energy: -160.258504 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -445.753405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.753405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.753405 (E_RNA) where: Base-Base interactions energy: -298.654 where: short stacking energy: -122.282 Base-Backbone interact. energy: 1.763 local terms energy: -148.862327 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -426.621101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.621101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.621101 (E_RNA) where: Base-Base interactions energy: -282.592 where: short stacking energy: -121.329 Base-Backbone interact. energy: 2.734 local terms energy: -146.906508 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -12.876 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: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -431.454210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.454210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.454210 (E_RNA) where: Base-Base interactions energy: -297.059 where: short stacking energy: -109.190 Base-Backbone interact. energy: 2.088 local terms energy: -136.483407 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -21.711 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: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -250.157837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.157837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.157837 (E_RNA) where: Base-Base interactions energy: -126.912 where: short stacking energy: -58.629 Base-Backbone interact. energy: -1.315 local terms energy: -121.930657 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -12.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -161.943486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.943486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.943486 (E_RNA) where: Base-Base interactions energy: -59.795 where: short stacking energy: -46.972 Base-Backbone interact. energy: -0.184 local terms energy: -101.963973 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: 0.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -162.858250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.858250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.858250 (E_RNA) where: Base-Base interactions energy: -67.099 where: short stacking energy: -47.229 Base-Backbone interact. energy: -0.371 local terms energy: -95.387538 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -4.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -558.329205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.329205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.329205 (E_RNA) where: Base-Base interactions energy: -374.438 where: short stacking energy: -151.915 Base-Backbone interact. energy: -0.727 local terms energy: -183.164646 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -539.128636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.128636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.128636 (E_RNA) where: Base-Base interactions energy: -365.383 where: short stacking energy: -168.050 Base-Backbone interact. energy: -0.160 local terms energy: -173.586278 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -23.328 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: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -514.426813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.426813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.426813 (E_RNA) where: Base-Base interactions energy: -344.679 where: short stacking energy: -145.059 Base-Backbone interact. energy: -0.771 local terms energy: -168.976502 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -44.954 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: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -491.749961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.749961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.749961 (E_RNA) where: Base-Base interactions energy: -338.660 where: short stacking energy: -143.289 Base-Backbone interact. energy: -0.320 local terms energy: -152.986715 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -42.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -432.270075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.270075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.270075 (E_RNA) where: Base-Base interactions energy: -280.009 where: short stacking energy: -113.355 Base-Backbone interact. energy: -1.474 local terms energy: -150.787250 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -458.635034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.635034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.635034 (E_RNA) where: Base-Base interactions energy: -301.298 where: short stacking energy: -132.672 Base-Backbone interact. energy: -0.807 local terms energy: -156.529146 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -36.028 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: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -422.296192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.296192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.296192 (E_RNA) where: Base-Base interactions energy: -281.096 where: short stacking energy: -122.864 Base-Backbone interact. energy: 0.389 local terms energy: -141.589220 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -34.858 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: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -274.443262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.443262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.443262 (E_RNA) where: Base-Base interactions energy: -149.685 where: short stacking energy: -76.930 Base-Backbone interact. energy: -0.754 local terms energy: -124.004504 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -9.917 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: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -160.658912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.658912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.658912 (E_RNA) where: Base-Base interactions energy: -68.025 where: short stacking energy: -41.468 Base-Backbone interact. energy: -1.486 local terms energy: -91.148484 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: 2.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -152.684659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.684659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.684659 (E_RNA) where: Base-Base interactions energy: -56.914 where: short stacking energy: -29.332 Base-Backbone interact. energy: -2.166 local terms energy: -93.604229 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -571.156585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.156585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.156585 (E_RNA) where: Base-Base interactions energy: -387.109 where: short stacking energy: -165.919 Base-Backbone interact. energy: -0.070 local terms energy: -183.977452 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -522.889037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.889037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.889037 (E_RNA) where: Base-Base interactions energy: -343.250 where: short stacking energy: -153.270 Base-Backbone interact. energy: -1.041 local terms energy: -178.597931 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -46.677 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: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -529.774698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.774698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.774698 (E_RNA) where: Base-Base interactions energy: -368.362 where: short stacking energy: -149.446 Base-Backbone interact. energy: 0.662 local terms energy: -162.075247 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -517.423266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.423266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.423266 (E_RNA) where: Base-Base interactions energy: -367.354 where: short stacking energy: -145.265 Base-Backbone interact. energy: -0.219 local terms energy: -150.127759 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -446.047518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.047518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.047518 (E_RNA) where: Base-Base interactions energy: -298.327 where: short stacking energy: -119.579 Base-Backbone interact. energy: 0.006 local terms energy: -147.725801 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -29.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -466.052931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.052931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.052931 (E_RNA) where: Base-Base interactions energy: -312.836 where: short stacking energy: -140.570 Base-Backbone interact. energy: -0.586 local terms energy: -152.631062 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -40.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -412.363018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.363018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.363018 (E_RNA) where: Base-Base interactions energy: -279.081 where: short stacking energy: -110.973 Base-Backbone interact. energy: -0.697 local terms energy: -132.585583 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -21.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -271.998698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.998698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.998698 (E_RNA) where: Base-Base interactions energy: -158.360 where: short stacking energy: -88.781 Base-Backbone interact. energy: -0.050 local terms energy: -113.588460 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -10.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -180.028602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.028602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.028602 (E_RNA) where: Base-Base interactions energy: -84.187 where: short stacking energy: -49.292 Base-Backbone interact. energy: -0.314 local terms energy: -95.541151 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -17.627 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: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -147.775062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.775062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.775062 (E_RNA) where: Base-Base interactions energy: -47.974 where: short stacking energy: -36.075 Base-Backbone interact. energy: 0.016 local terms energy: -100.327723 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: 1.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -546.046352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.046352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.046352 (E_RNA) where: Base-Base interactions energy: -352.065 where: short stacking energy: -166.571 Base-Backbone interact. energy: -0.003 local terms energy: -193.977557 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -52.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -556.410310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.410310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.410310 (E_RNA) where: Base-Base interactions energy: -386.793 where: short stacking energy: -163.413 Base-Backbone interact. energy: 0.258 local terms energy: -170.831195 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -529.231896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.231896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.231896 (E_RNA) where: Base-Base interactions energy: -364.154 where: short stacking energy: -159.518 Base-Backbone interact. energy: -0.034 local terms energy: -165.043442 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -41.153 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: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -514.256080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.256080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.256080 (E_RNA) where: Base-Base interactions energy: -357.001 where: short stacking energy: -142.334 Base-Backbone interact. energy: -0.629 local terms energy: -156.626254 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -41.443 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: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -441.608571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.608571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.608571 (E_RNA) where: Base-Base interactions energy: -289.477 where: short stacking energy: -117.083 Base-Backbone interact. energy: 3.008 local terms energy: -155.139264 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -18.525 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: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -441.492048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.492048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.492048 (E_RNA) where: Base-Base interactions energy: -286.254 where: short stacking energy: -115.273 Base-Backbone interact. energy: -0.476 local terms energy: -154.761763 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -33.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -395.562178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.562178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.562178 (E_RNA) where: Base-Base interactions energy: -254.959 where: short stacking energy: -115.413 Base-Backbone interact. energy: -1.377 local terms energy: -139.226529 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -29.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -319.371310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.371310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.371310 (E_RNA) where: Base-Base interactions energy: -208.177 where: short stacking energy: -90.251 Base-Backbone interact. energy: 0.623 local terms energy: -111.817925 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -17.776 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: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -165.035948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.035948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.035948 (E_RNA) where: Base-Base interactions energy: -69.996 where: short stacking energy: -60.181 Base-Backbone interact. energy: 1.695 local terms energy: -96.735135 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -16.733 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: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -154.081705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.081705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.081705 (E_RNA) where: Base-Base interactions energy: -52.206 where: short stacking energy: -46.674 Base-Backbone interact. energy: -0.611 local terms energy: -101.264619 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -2.889 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: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -544.438844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.438844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.438844 (E_RNA) where: Base-Base interactions energy: -362.684 where: short stacking energy: -171.193 Base-Backbone interact. energy: -0.064 local terms energy: -181.690690 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -55.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -550.575787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.575787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.575787 (E_RNA) where: Base-Base interactions energy: -373.699 where: short stacking energy: -156.099 Base-Backbone interact. energy: -0.030 local terms energy: -176.846724 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -527.017354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.017354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.017354 (E_RNA) where: Base-Base interactions energy: -363.800 where: short stacking energy: -149.807 Base-Backbone interact. energy: -0.543 local terms energy: -162.674378 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -39.133 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: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -468.265311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.265311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.265311 (E_RNA) where: Base-Base interactions energy: -322.688 where: short stacking energy: -133.878 Base-Backbone interact. energy: -0.271 local terms energy: -145.381262 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -494.956911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.956911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.956911 (E_RNA) where: Base-Base interactions energy: -346.221 where: short stacking energy: -142.478 Base-Backbone interact. energy: -0.822 local terms energy: -147.913945 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -43.411 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: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -465.707515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.707515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.707515 (E_RNA) where: Base-Base interactions energy: -310.381 where: short stacking energy: -138.642 Base-Backbone interact. energy: 0.556 local terms energy: -155.882062 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -406.357353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.357353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.357353 (E_RNA) where: Base-Base interactions energy: -252.939 where: short stacking energy: -118.374 Base-Backbone interact. energy: -0.034 local terms energy: -153.384595 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -33.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -305.218570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.218570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.218570 (E_RNA) where: Base-Base interactions energy: -189.011 where: short stacking energy: -69.548 Base-Backbone interact. energy: -0.706 local terms energy: -115.501958 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -10.875 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: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -162.621216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.621216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.621216 (E_RNA) where: Base-Base interactions energy: -73.853 where: short stacking energy: -44.254 Base-Backbone interact. energy: 0.542 local terms energy: -89.309426 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: 4.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -162.703949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.703949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.703949 (E_RNA) where: Base-Base interactions energy: -58.872 where: short stacking energy: -29.464 Base-Backbone interact. energy: -0.090 local terms energy: -103.742056 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: 8.517 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: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -578.868579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.868579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.868579 (E_RNA) where: Base-Base interactions energy: -389.124 where: short stacking energy: -158.188 Base-Backbone interact. energy: -0.251 local terms energy: -190.689966 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -52.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -540.475470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.475470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.475470 (E_RNA) where: Base-Base interactions energy: -357.273 where: short stacking energy: -157.840 Base-Backbone interact. energy: -0.058 local terms energy: -183.144246 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -489.572408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.572408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.572408 (E_RNA) where: Base-Base interactions energy: -329.052 where: short stacking energy: -125.845 Base-Backbone interact. energy: -1.616 local terms energy: -158.903884 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -36.116 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: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -524.234544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.234544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.234544 (E_RNA) where: Base-Base interactions energy: -356.908 where: short stacking energy: -145.140 Base-Backbone interact. energy: -0.726 local terms energy: -166.600631 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -19.718 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: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -504.000959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.000959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.000959 (E_RNA) where: Base-Base interactions energy: -340.982 where: short stacking energy: -144.951 Base-Backbone interact. energy: -0.016 local terms energy: -163.003207 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -44.463 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: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -459.178792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.178792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.178792 (E_RNA) where: Base-Base interactions energy: -310.094 where: short stacking energy: -121.257 Base-Backbone interact. energy: -0.562 local terms energy: -148.523264 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -420.108560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.108560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.108560 (E_RNA) where: Base-Base interactions energy: -283.520 where: short stacking energy: -122.560 Base-Backbone interact. energy: -1.585 local terms energy: -135.003156 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -28.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -307.227525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.227525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.227525 (E_RNA) where: Base-Base interactions energy: -185.435 where: short stacking energy: -70.278 Base-Backbone interact. energy: -1.616 local terms energy: -120.177314 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -7.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -168.237770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.237770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.237770 (E_RNA) where: Base-Base interactions energy: -55.994 where: short stacking energy: -42.052 Base-Backbone interact. energy: -0.286 local terms energy: -111.957646 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: 1.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -156.963299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.963299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.963299 (E_RNA) where: Base-Base interactions energy: -61.235 where: short stacking energy: -41.705 Base-Backbone interact. energy: -0.506 local terms energy: -95.222622 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: 0.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -570.125468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.125468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.125468 (E_RNA) where: Base-Base interactions energy: -380.636 where: short stacking energy: -162.257 Base-Backbone interact. energy: -0.371 local terms energy: -189.118462 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -34.918 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -524.442138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.442138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.442138 (E_RNA) where: Base-Base interactions energy: -342.690 where: short stacking energy: -161.824 Base-Backbone interact. energy: -0.421 local terms energy: -181.331420 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -52.200 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: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -493.449910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.449910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.449910 (E_RNA) where: Base-Base interactions energy: -342.275 where: short stacking energy: -124.095 Base-Backbone interact. energy: -1.909 local terms energy: -149.265760 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -19.969 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: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -516.462793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.462793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.462793 (E_RNA) where: Base-Base interactions energy: -355.520 where: short stacking energy: -142.698 Base-Backbone interact. energy: -0.093 local terms energy: -160.849940 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -451.005631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.005631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.005631 (E_RNA) where: Base-Base interactions energy: -298.172 where: short stacking energy: -124.498 Base-Backbone interact. energy: -0.601 local terms energy: -152.232885 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -35.392 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -31.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -473.914521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.914521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.914521 (E_RNA) where: Base-Base interactions energy: -315.796 where: short stacking energy: -133.150 Base-Backbone interact. energy: -0.225 local terms energy: -157.893977 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -20.090 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: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -393.042547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.042547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.042547 (E_RNA) where: Base-Base interactions energy: -253.770 where: short stacking energy: -113.621 Base-Backbone interact. energy: -0.844 local terms energy: -138.428553 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -26.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -288.766107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.766107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.766107 (E_RNA) where: Base-Base interactions energy: -167.739 where: short stacking energy: -86.190 Base-Backbone interact. energy: 0.480 local terms energy: -121.507920 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -18.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -165.114171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.114171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.114171 (E_RNA) where: Base-Base interactions energy: -55.005 where: short stacking energy: -47.665 Base-Backbone interact. energy: -0.414 local terms energy: -109.695023 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -3.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -146.290788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.290788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.290788 (E_RNA) where: Base-Base interactions energy: -57.126 where: short stacking energy: -51.135 Base-Backbone interact. energy: -0.430 local terms energy: -88.734414 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -2.457 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: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -572.972759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.972759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.972759 (E_RNA) where: Base-Base interactions energy: -390.166 where: short stacking energy: -155.191 Base-Backbone interact. energy: -0.099 local terms energy: -183.196411 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -38.133 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -525.115869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.115869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.115869 (E_RNA) where: Base-Base interactions energy: -359.189 where: short stacking energy: -166.517 Base-Backbone interact. energy: -0.655 local terms energy: -165.271938 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -531.567029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.567029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.567029 (E_RNA) where: Base-Base interactions energy: -363.067 where: short stacking energy: -154.522 Base-Backbone interact. energy: -0.142 local terms energy: -170.262315 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.904 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -471.261745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.261745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.261745 (E_RNA) where: Base-Base interactions energy: -311.919 where: short stacking energy: -120.874 Base-Backbone interact. energy: -0.314 local terms energy: -159.558042 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -484.389221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.389221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.389221 (E_RNA) where: Base-Base interactions energy: -327.066 where: short stacking energy: -138.906 Base-Backbone interact. energy: -2.609 local terms energy: -154.714392 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -24.176 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: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -495.291208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.291208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.291208 (E_RNA) where: Base-Base interactions energy: -322.754 where: short stacking energy: -142.264 Base-Backbone interact. energy: 2.939 local terms energy: -175.476360 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -49.999 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: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -310.294501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.294501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.294501 (E_RNA) where: Base-Base interactions energy: -169.495 where: short stacking energy: -83.781 Base-Backbone interact. energy: -0.520 local terms energy: -140.279352 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -22.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -285.813222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.813222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.813222 (E_RNA) where: Base-Base interactions energy: -152.934 where: short stacking energy: -76.436 Base-Backbone interact. energy: -0.358 local terms energy: -132.521451 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -173.044057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.044057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.044057 (E_RNA) where: Base-Base interactions energy: -60.463 where: short stacking energy: -39.416 Base-Backbone interact. energy: 0.823 local terms energy: -113.403856 where: bonds (distance) C4'-P energy: -32.869 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -14.683 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: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -144.746049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.746049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.746049 (E_RNA) where: Base-Base interactions energy: -51.265 where: short stacking energy: -34.458 Base-Backbone interact. energy: 0.355 local terms energy: -93.835593 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -15.206 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: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -560.781326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.781326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.781326 (E_RNA) where: Base-Base interactions energy: -383.584 where: short stacking energy: -153.045 Base-Backbone interact. energy: -0.031 local terms energy: -177.166245 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -48.639 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: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -545.243449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.243449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.243449 (E_RNA) where: Base-Base interactions energy: -373.389 where: short stacking energy: -151.788 Base-Backbone interact. energy: -1.100 local terms energy: -170.754977 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -529.030515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.030515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.030515 (E_RNA) where: Base-Base interactions energy: -358.288 where: short stacking energy: -167.609 Base-Backbone interact. energy: 0.149 local terms energy: -170.891868 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -53.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -496.419472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.419472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.419472 (E_RNA) where: Base-Base interactions energy: -342.232 where: short stacking energy: -140.994 Base-Backbone interact. energy: -0.170 local terms energy: -154.594810 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -38.707 flat angles P-C4'-P energy: -23.163 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: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -451.066394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.066394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.066394 (E_RNA) where: Base-Base interactions energy: -301.076 where: short stacking energy: -113.431 Base-Backbone interact. energy: -0.213 local terms energy: -149.778003 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -33.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -451.462236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.462236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.462236 (E_RNA) where: Base-Base interactions energy: -300.707 where: short stacking energy: -134.895 Base-Backbone interact. energy: -0.369 local terms energy: -150.386233 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -23.513 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: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -320.981661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.981661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.981661 (E_RNA) where: Base-Base interactions energy: -201.087 where: short stacking energy: -100.935 Base-Backbone interact. energy: -0.271 local terms energy: -119.624041 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -19.284 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: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -262.975370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.975370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.975370 (E_RNA) where: Base-Base interactions energy: -154.937 where: short stacking energy: -68.476 Base-Backbone interact. energy: -1.678 local terms energy: -106.360961 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -20.251 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: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -161.384244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.384244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.384244 (E_RNA) where: Base-Base interactions energy: -64.768 where: short stacking energy: -41.475 Base-Backbone interact. energy: -0.708 local terms energy: -95.908081 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -5.331 tors. eta vs tors. theta energy: -6.000 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: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -160.804714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.804714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.804714 (E_RNA) where: Base-Base interactions energy: -65.769 where: short stacking energy: -51.885 Base-Backbone interact. energy: -1.588 local terms energy: -93.447708 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -18.201 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: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -561.747996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.747996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.747996 (E_RNA) where: Base-Base interactions energy: -376.541 where: short stacking energy: -142.072 Base-Backbone interact. energy: -0.267 local terms energy: -184.939505 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -49.943 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: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -541.060842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.060842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.060842 (E_RNA) where: Base-Base interactions energy: -374.023 where: short stacking energy: -156.553 Base-Backbone interact. energy: -0.443 local terms energy: -166.655497 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -519.628248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.628248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.628248 (E_RNA) where: Base-Base interactions energy: -346.505 where: short stacking energy: -157.036 Base-Backbone interact. energy: -0.126 local terms energy: -172.997020 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -490.501810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.501810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.501810 (E_RNA) where: Base-Base interactions energy: -329.152 where: short stacking energy: -136.063 Base-Backbone interact. energy: -0.246 local terms energy: -161.874440 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -42.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -452.562362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.562362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.562362 (E_RNA) where: Base-Base interactions energy: -305.857 where: short stacking energy: -128.851 Base-Backbone interact. energy: 0.357 local terms energy: -147.062545 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -433.862744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.862744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.862744 (E_RNA) where: Base-Base interactions energy: -294.744 where: short stacking energy: -113.873 Base-Backbone interact. energy: -0.784 local terms energy: -138.334129 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -26.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -316.811036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.811036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.811036 (E_RNA) where: Base-Base interactions energy: -186.000 where: short stacking energy: -102.080 Base-Backbone interact. energy: -0.191 local terms energy: -130.619532 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -36.216 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -22.972 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: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -275.368582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.368582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.368582 (E_RNA) where: Base-Base interactions energy: -152.996 where: short stacking energy: -79.881 Base-Backbone interact. energy: -0.497 local terms energy: -121.875635 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -8.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -163.693510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.693510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.693510 (E_RNA) where: Base-Base interactions energy: -67.137 where: short stacking energy: -40.675 Base-Backbone interact. energy: -0.524 local terms energy: -96.113125 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: 1.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -168.842481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.842481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.842481 (E_RNA) where: Base-Base interactions energy: -69.238 where: short stacking energy: -65.746 Base-Backbone interact. energy: -0.870 local terms energy: -98.734390 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -6.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -572.391975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.391975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.391975 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.350 local terms energy: -171.139369 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -28.717 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: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -533.040586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.040586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.040586 (E_RNA) where: Base-Base interactions energy: -351.175 where: short stacking energy: -163.189 Base-Backbone interact. energy: -0.044 local terms energy: -181.821789 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -533.808507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.808507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.808507 (E_RNA) where: Base-Base interactions energy: -369.125 where: short stacking energy: -141.836 Base-Backbone interact. energy: -0.069 local terms energy: -164.613779 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -41.542 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: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -494.738288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.738288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.738288 (E_RNA) where: Base-Base interactions energy: -327.284 where: short stacking energy: -146.560 Base-Backbone interact. energy: 1.020 local terms energy: -168.473961 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -472.585054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.585054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.585054 (E_RNA) where: Base-Base interactions energy: -336.723 where: short stacking energy: -136.160 Base-Backbone interact. energy: -0.078 local terms energy: -136.482209 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -31.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -436.180848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.180848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.180848 (E_RNA) where: Base-Base interactions energy: -289.185 where: short stacking energy: -106.906 Base-Backbone interact. energy: -1.123 local terms energy: -145.873319 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -25.592 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: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -316.704530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.704530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.704530 (E_RNA) where: Base-Base interactions energy: -197.088 where: short stacking energy: -92.002 Base-Backbone interact. energy: -0.204 local terms energy: -119.412391 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -16.001 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: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -273.185103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.185103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.185103 (E_RNA) where: Base-Base interactions energy: -146.683 where: short stacking energy: -72.717 Base-Backbone interact. energy: 0.423 local terms energy: -127.331920 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -19.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -154.988203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.988203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.988203 (E_RNA) where: Base-Base interactions energy: -53.737 where: short stacking energy: -40.558 Base-Backbone interact. energy: -0.708 local terms energy: -100.543088 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -3.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -157.159329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.159329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.159329 (E_RNA) where: Base-Base interactions energy: -63.598 where: short stacking energy: -53.548 Base-Backbone interact. energy: -0.615 local terms energy: -92.947002 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: 1.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -574.771509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.771509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.771509 (E_RNA) where: Base-Base interactions energy: -400.207 where: short stacking energy: -150.342 Base-Backbone interact. energy: -1.069 local terms energy: -173.629648 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -43.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -537.112336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.112336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.112336 (E_RNA) where: Base-Base interactions energy: -352.639 where: short stacking energy: -160.306 Base-Backbone interact. energy: 0.338 local terms energy: -184.811685 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -542.976813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.976813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.976813 (E_RNA) where: Base-Base interactions energy: -374.357 where: short stacking energy: -154.099 Base-Backbone interact. energy: 1.380 local terms energy: -169.999959 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -42.879 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: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -473.904603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.904603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.904603 (E_RNA) where: Base-Base interactions energy: -313.596 where: short stacking energy: -139.792 Base-Backbone interact. energy: -0.694 local terms energy: -160.668497 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -476.487073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.487073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.487073 (E_RNA) where: Base-Base interactions energy: -312.768 where: short stacking energy: -135.375 Base-Backbone interact. energy: -0.222 local terms energy: -163.497282 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -409.482770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.482770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.482770 (E_RNA) where: Base-Base interactions energy: -275.272 where: short stacking energy: -110.283 Base-Backbone interact. energy: -1.093 local terms energy: -133.117974 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -30.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -289.094717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.094717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.094717 (E_RNA) where: Base-Base interactions energy: -159.549 where: short stacking energy: -80.647 Base-Backbone interact. energy: -1.076 local terms energy: -128.470148 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -16.380 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: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -343.366006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.366006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.366006 (E_RNA) where: Base-Base interactions energy: -201.642 where: short stacking energy: -115.465 Base-Backbone interact. energy: 1.034 local terms energy: -142.758261 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -166.333664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.333664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.333664 (E_RNA) where: Base-Base interactions energy: -49.529 where: short stacking energy: -40.921 Base-Backbone interact. energy: -0.565 local terms energy: -116.239386 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: 3.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -147.894763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.894763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.894763 (E_RNA) where: Base-Base interactions energy: -59.480 where: short stacking energy: -47.706 Base-Backbone interact. energy: -0.891 local terms energy: -87.523391 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -562.414630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.414630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.414630 (E_RNA) where: Base-Base interactions energy: -379.980 where: short stacking energy: -148.415 Base-Backbone interact. energy: -0.827 local terms energy: -181.990370 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -557.104804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.104804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.104804 (E_RNA) where: Base-Base interactions energy: -384.572 where: short stacking energy: -153.646 Base-Backbone interact. energy: -1.000 local terms energy: -172.022646 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -520.088438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.088438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.088438 (E_RNA) where: Base-Base interactions energy: -357.288 where: short stacking energy: -158.533 Base-Backbone interact. energy: -0.004 local terms energy: -163.487915 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -456.532219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.532219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.532219 (E_RNA) where: Base-Base interactions energy: -307.370 where: short stacking energy: -127.854 Base-Backbone interact. energy: -0.411 local terms energy: -148.751711 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -33.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -491.093944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.093944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.093944 (E_RNA) where: Base-Base interactions energy: -332.441 where: short stacking energy: -138.063 Base-Backbone interact. energy: -0.258 local terms energy: -158.395010 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -400.419327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.419327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.419327 (E_RNA) where: Base-Base interactions energy: -253.793 where: short stacking energy: -91.787 Base-Backbone interact. energy: -1.496 local terms energy: -145.130754 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -22.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -271.343931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.343931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.343931 (E_RNA) where: Base-Base interactions energy: -144.869 where: short stacking energy: -68.912 Base-Backbone interact. energy: -0.534 local terms energy: -125.940999 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -13.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -316.710151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.710151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.710151 (E_RNA) where: Base-Base interactions energy: -183.826 where: short stacking energy: -96.055 Base-Backbone interact. energy: 0.852 local terms energy: -133.736074 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -23.463 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: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -181.339459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.339459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.339459 (E_RNA) where: Base-Base interactions energy: -74.002 where: short stacking energy: -48.245 Base-Backbone interact. energy: 0.523 local terms energy: -108.054375 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -4.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -164.688633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.688633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.688633 (E_RNA) where: Base-Base interactions energy: -76.787 where: short stacking energy: -27.965 Base-Backbone interact. energy: -1.610 local terms energy: -86.291571 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: 5.917 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: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -559.541712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.541712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.541712 (E_RNA) where: Base-Base interactions energy: -380.263 where: short stacking energy: -153.211 Base-Backbone interact. energy: -0.181 local terms energy: -180.675900 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -44.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -541.113045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.113045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.113045 (E_RNA) where: Base-Base interactions energy: -380.278 where: short stacking energy: -156.478 Base-Backbone interact. energy: -0.426 local terms energy: -161.748286 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -42.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -508.563206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.563206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.563206 (E_RNA) where: Base-Base interactions energy: -337.912 where: short stacking energy: -158.102 Base-Backbone interact. energy: -0.237 local terms energy: -170.414013 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -52.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -489.902379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.902379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.902379 (E_RNA) where: Base-Base interactions energy: -332.841 where: short stacking energy: -139.836 Base-Backbone interact. energy: -0.411 local terms energy: -156.649986 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -490.864296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.864296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.864296 (E_RNA) where: Base-Base interactions energy: -340.957 where: short stacking energy: -133.653 Base-Backbone interact. energy: -1.084 local terms energy: -149.037615 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -395.535878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.535878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.535878 (E_RNA) where: Base-Base interactions energy: -254.803 where: short stacking energy: -104.509 Base-Backbone interact. energy: -0.801 local terms energy: -139.931640 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -23.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -356.559279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.559279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.559279 (E_RNA) where: Base-Base interactions energy: -228.163 where: short stacking energy: -109.082 Base-Backbone interact. energy: 0.338 local terms energy: -128.734205 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -25.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -267.545603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.545603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.545603 (E_RNA) where: Base-Base interactions energy: -159.754 where: short stacking energy: -84.465 Base-Backbone interact. energy: 3.420 local terms energy: -111.211400 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -14.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -158.962264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.962264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.962264 (E_RNA) where: Base-Base interactions energy: -71.242 where: short stacking energy: -63.630 Base-Backbone interact. energy: -1.116 local terms energy: -86.603799 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -5.712 tors. eta vs tors. theta energy: -3.473 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: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -145.511930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.511930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.511930 (E_RNA) where: Base-Base interactions energy: -43.481 where: short stacking energy: -39.657 Base-Backbone interact. energy: -0.723 local terms energy: -101.308504 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -4.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -563.186467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.186467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.186467 (E_RNA) where: Base-Base interactions energy: -407.558 where: short stacking energy: -155.024 Base-Backbone interact. energy: -0.253 local terms energy: -155.375273 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -564.469046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.469046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.469046 (E_RNA) where: Base-Base interactions energy: -380.703 where: short stacking energy: -155.702 Base-Backbone interact. energy: -1.107 local terms energy: -182.658185 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -48.034 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: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -512.351628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.351628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.351628 (E_RNA) where: Base-Base interactions energy: -345.640 where: short stacking energy: -158.103 Base-Backbone interact. energy: -0.705 local terms energy: -166.006670 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -48.045 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: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -491.243390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.243390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.243390 (E_RNA) where: Base-Base interactions energy: -330.525 where: short stacking energy: -127.006 Base-Backbone interact. energy: -0.194 local terms energy: -160.524852 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -479.223391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.223391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.223391 (E_RNA) where: Base-Base interactions energy: -324.805 where: short stacking energy: -138.861 Base-Backbone interact. energy: -0.687 local terms energy: -153.731970 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -37.623 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -35.785 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: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -390.316871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.316871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.316871 (E_RNA) where: Base-Base interactions energy: -257.073 where: short stacking energy: -103.702 Base-Backbone interact. energy: -0.626 local terms energy: -133.934420 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -24.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -360.257275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.257275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.257275 (E_RNA) where: Base-Base interactions energy: -226.699 where: short stacking energy: -103.818 Base-Backbone interact. energy: -0.367 local terms energy: -133.190821 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -19.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -220.351624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.351624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.351624 (E_RNA) where: Base-Base interactions energy: -115.792 where: short stacking energy: -61.030 Base-Backbone interact. energy: -0.477 local terms energy: -104.526019 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -18.561 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: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -277.149710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.149710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.149710 (E_RNA) where: Base-Base interactions energy: -167.383 where: short stacking energy: -66.499 Base-Backbone interact. energy: -0.278 local terms energy: -109.488110 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -7.299 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: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -162.674464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.674464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.674464 (E_RNA) where: Base-Base interactions energy: -66.070 where: short stacking energy: -55.802 Base-Backbone interact. energy: 1.472 local terms energy: -99.272829 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -2.746 tors. eta vs tors. theta energy: -4.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -561.890830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.890830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.890830 (E_RNA) where: Base-Base interactions energy: -379.915 where: short stacking energy: -164.737 Base-Backbone interact. energy: -1.178 local terms energy: -180.797658 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -35.644 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -564.820767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.820767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.820767 (E_RNA) where: Base-Base interactions energy: -392.024 where: short stacking energy: -145.195 Base-Backbone interact. energy: -1.580 local terms energy: -171.217195 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -40.164 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: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -520.306373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.306373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.306373 (E_RNA) where: Base-Base interactions energy: -354.379 where: short stacking energy: -158.648 Base-Backbone interact. energy: -0.096 local terms energy: -168.191715 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.359 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -499.647653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.647653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.647653 (E_RNA) where: Base-Base interactions energy: -333.785 where: short stacking energy: -152.075 Base-Backbone interact. energy: -1.200 local terms energy: -164.824846 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -43.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -430.080727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.080727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.080727 (E_RNA) where: Base-Base interactions energy: -281.263 where: short stacking energy: -130.021 Base-Backbone interact. energy: -2.141 local terms energy: -146.677375 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -19.364 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: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -443.966494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.966494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.966494 (E_RNA) where: Base-Base interactions energy: -283.139 where: short stacking energy: -117.759 Base-Backbone interact. energy: -0.345 local terms energy: -160.481975 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -36.270 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: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -357.566826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.566826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.566826 (E_RNA) where: Base-Base interactions energy: -223.483 where: short stacking energy: -94.714 Base-Backbone interact. energy: 0.441 local terms energy: -134.669905 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -20.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -256.391298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.391298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.391298 (E_RNA) where: Base-Base interactions energy: -150.836 where: short stacking energy: -60.249 Base-Backbone interact. energy: -0.382 local terms energy: -105.173513 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -17.530 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: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -237.365255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.365255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.365255 (E_RNA) where: Base-Base interactions energy: -122.374 where: short stacking energy: -61.301 Base-Backbone interact. energy: -1.711 local terms energy: -114.336116 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -19.673 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: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -155.825645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.825645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.825645 (E_RNA) where: Base-Base interactions energy: -52.611 where: short stacking energy: -44.237 Base-Backbone interact. energy: -1.567 local terms energy: -101.647928 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -10.129 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: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -567.346047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.346047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.346047 (E_RNA) where: Base-Base interactions energy: -383.612 where: short stacking energy: -167.039 Base-Backbone interact. energy: -0.125 local terms energy: -183.608822 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -52.214 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: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -545.115144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.115144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.115144 (E_RNA) where: Base-Base interactions energy: -379.963 where: short stacking energy: -149.528 Base-Backbone interact. energy: -0.240 local terms energy: -164.912325 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -506.896053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.896053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.896053 (E_RNA) where: Base-Base interactions energy: -354.797 where: short stacking energy: -140.428 Base-Backbone interact. energy: -0.050 local terms energy: -153.266499 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -500.125492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.125492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.125492 (E_RNA) where: Base-Base interactions energy: -341.107 where: short stacking energy: -148.905 Base-Backbone interact. energy: -0.454 local terms energy: -158.719126 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -428.541877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.541877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.541877 (E_RNA) where: Base-Base interactions energy: -274.645 where: short stacking energy: -108.059 Base-Backbone interact. energy: -0.244 local terms energy: -153.652686 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -30.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -431.331230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.331230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.331230 (E_RNA) where: Base-Base interactions energy: -292.250 where: short stacking energy: -126.950 Base-Backbone interact. energy: -0.198 local terms energy: -138.883188 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -358.286711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.286711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.286711 (E_RNA) where: Base-Base interactions energy: -227.091 where: short stacking energy: -105.325 Base-Backbone interact. energy: 0.241 local terms energy: -131.437086 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -20.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -245.858636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.858636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.858636 (E_RNA) where: Base-Base interactions energy: -143.743 where: short stacking energy: -92.145 Base-Backbone interact. energy: -1.606 local terms energy: -100.509948 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -10.795 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: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -182.344793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.344793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.344793 (E_RNA) where: Base-Base interactions energy: -77.049 where: short stacking energy: -58.980 Base-Backbone interact. energy: -0.555 local terms energy: -106.946217 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -15.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.205 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -158.780583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.780583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.780583 (E_RNA) where: Base-Base interactions energy: -54.719 where: short stacking energy: -49.576 Base-Backbone interact. energy: 1.126 local terms energy: -105.187048 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -2.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -564.622013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.622013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.622013 (E_RNA) where: Base-Base interactions energy: -383.712 where: short stacking energy: -169.203 Base-Backbone interact. energy: -0.049 local terms energy: -180.860977 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -40.856 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -537.900087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.900087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.900087 (E_RNA) where: Base-Base interactions energy: -370.329 where: short stacking energy: -153.190 Base-Backbone interact. energy: -0.347 local terms energy: -167.223571 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -38.973 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -45.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -495.927884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.927884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.927884 (E_RNA) where: Base-Base interactions energy: -327.278 where: short stacking energy: -137.420 Base-Backbone interact. energy: -0.368 local terms energy: -168.281571 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -21.043 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: 4, replica: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -483.414616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.414616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.414616 (E_RNA) where: Base-Base interactions energy: -334.974 where: short stacking energy: -128.058 Base-Backbone interact. energy: 0.989 local terms energy: -149.429561 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -16.581 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: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -462.333313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.333313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.333313 (E_RNA) where: Base-Base interactions energy: -305.036 where: short stacking energy: -139.636 Base-Backbone interact. energy: -1.903 local terms energy: -155.394194 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -34.513 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -408.569443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.569443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.569443 (E_RNA) where: Base-Base interactions energy: -253.661 where: short stacking energy: -110.959 Base-Backbone interact. energy: -0.997 local terms energy: -153.910779 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -399.788517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.788517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.788517 (E_RNA) where: Base-Base interactions energy: -262.445 where: short stacking energy: -115.194 Base-Backbone interact. energy: -0.409 local terms energy: -136.933797 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -26.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -223.135099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.135099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.135099 (E_RNA) where: Base-Base interactions energy: -101.366 where: short stacking energy: -66.842 Base-Backbone interact. energy: -0.271 local terms energy: -121.498007 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -15.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -155.231823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.231823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.231823 (E_RNA) where: Base-Base interactions energy: -64.522 where: short stacking energy: -62.195 Base-Backbone interact. energy: -0.203 local terms energy: -90.506642 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -6.537 tors. eta vs tors. theta energy: -1.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -143.337030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.337030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.337030 (E_RNA) where: Base-Base interactions energy: -66.956 where: short stacking energy: -49.283 Base-Backbone interact. energy: 2.531 local terms energy: -78.911940 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: 0.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -571.767779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.767779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.767779 (E_RNA) where: Base-Base interactions energy: -404.655 where: short stacking energy: -171.703 Base-Backbone interact. energy: -0.123 local terms energy: -168.870182 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -553.407220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.407220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.407220 (E_RNA) where: Base-Base interactions energy: -368.258 where: short stacking energy: -147.301 Base-Backbone interact. energy: -0.194 local terms energy: -184.955292 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -29.523 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: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -476.333133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.333133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.333133 (E_RNA) where: Base-Base interactions energy: -315.806 where: short stacking energy: -149.142 Base-Backbone interact. energy: 0.070 local terms energy: -160.596991 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -38.144 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: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -488.753597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.753597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.753597 (E_RNA) where: Base-Base interactions energy: -340.001 where: short stacking energy: -131.886 Base-Backbone interact. energy: 1.937 local terms energy: -150.690326 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -456.337639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.337639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.337639 (E_RNA) where: Base-Base interactions energy: -302.012 where: short stacking energy: -129.812 Base-Backbone interact. energy: -0.490 local terms energy: -153.835886 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -402.803163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.803163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.803163 (E_RNA) where: Base-Base interactions energy: -266.038 where: short stacking energy: -111.330 Base-Backbone interact. energy: -0.659 local terms energy: -136.105762 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -22.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -428.987483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.987483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.987483 (E_RNA) where: Base-Base interactions energy: -277.237 where: short stacking energy: -112.555 Base-Backbone interact. energy: 0.896 local terms energy: -152.646293 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -173.181873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.181873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.181873 (E_RNA) where: Base-Base interactions energy: -67.718 where: short stacking energy: -44.980 Base-Backbone interact. energy: -0.324 local terms energy: -105.140775 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -5.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -180.692152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.692152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.692152 (E_RNA) where: Base-Base interactions energy: -74.476 where: short stacking energy: -39.984 Base-Backbone interact. energy: 0.269 local terms energy: -106.614995 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -25.072 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: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -142.514302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.514302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.514302 (E_RNA) where: Base-Base interactions energy: -47.560 where: short stacking energy: -31.049 Base-Backbone interact. energy: 1.475 local terms energy: -96.429555 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: 1.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -572.133363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.133363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.133363 (E_RNA) where: Base-Base interactions energy: -385.290 where: short stacking energy: -166.338 Base-Backbone interact. energy: -0.105 local terms energy: -186.738738 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -552.161305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.161305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.161305 (E_RNA) where: Base-Base interactions energy: -380.553 where: short stacking energy: -154.914 Base-Backbone interact. energy: 0.191 local terms energy: -171.800158 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -473.762020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.762020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.762020 (E_RNA) where: Base-Base interactions energy: -316.930 where: short stacking energy: -121.573 Base-Backbone interact. energy: 1.642 local terms energy: -159.488276 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -29.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -505.366771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.366771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.366771 (E_RNA) where: Base-Base interactions energy: -335.573 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.010 local terms energy: -169.783945 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -402.942168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.942168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.942168 (E_RNA) where: Base-Base interactions energy: -267.930 where: short stacking energy: -113.874 Base-Backbone interact. energy: -0.319 local terms energy: -134.694027 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -442.047519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.047519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.047519 (E_RNA) where: Base-Base interactions energy: -295.409 where: short stacking energy: -122.730 Base-Backbone interact. energy: -0.227 local terms energy: -146.411203 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -34.854 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: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -403.445978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.445978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.445978 (E_RNA) where: Base-Base interactions energy: -264.641 where: short stacking energy: -111.396 Base-Backbone interact. energy: -1.297 local terms energy: -137.508059 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -28.636 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: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -172.979245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.979245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.979245 (E_RNA) where: Base-Base interactions energy: -66.631 where: short stacking energy: -60.431 Base-Backbone interact. energy: -0.753 local terms energy: -106.729914 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -3.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -170.589973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.589973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.589973 (E_RNA) where: Base-Base interactions energy: -60.779 where: short stacking energy: -60.708 Base-Backbone interact. energy: -0.499 local terms energy: -109.311646 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -4.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -144.263123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.263123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.263123 (E_RNA) where: Base-Base interactions energy: -48.795 where: short stacking energy: -42.947 Base-Backbone interact. energy: 2.596 local terms energy: -98.064135 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: 5.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -567.789941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.789941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.789941 (E_RNA) where: Base-Base interactions energy: -402.652 where: short stacking energy: -171.644 Base-Backbone interact. energy: -0.160 local terms energy: -164.977719 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -48.912 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: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -562.941517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.941517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.941517 (E_RNA) where: Base-Base interactions energy: -386.404 where: short stacking energy: -161.233 Base-Backbone interact. energy: -0.273 local terms energy: -176.264521 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -493.234363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.234363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.234363 (E_RNA) where: Base-Base interactions energy: -339.150 where: short stacking energy: -134.631 Base-Backbone interact. energy: -1.604 local terms energy: -154.306781 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -34.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.827 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -505.468181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.468181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.468181 (E_RNA) where: Base-Base interactions energy: -333.424 where: short stacking energy: -153.000 Base-Backbone interact. energy: -0.468 local terms energy: -171.576703 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -419.827300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.827300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.827300 (E_RNA) where: Base-Base interactions energy: -263.534 where: short stacking energy: -115.657 Base-Backbone interact. energy: -0.428 local terms energy: -155.865303 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -435.875851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.875851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.875851 (E_RNA) where: Base-Base interactions energy: -282.651 where: short stacking energy: -121.458 Base-Backbone interact. energy: -0.176 local terms energy: -153.048402 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -396.769930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.769930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.769930 (E_RNA) where: Base-Base interactions energy: -257.962 where: short stacking energy: -110.675 Base-Backbone interact. energy: -0.403 local terms energy: -138.404923 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -19.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -151.951067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.951067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.951067 (E_RNA) where: Base-Base interactions energy: -45.293 where: short stacking energy: -43.008 Base-Backbone interact. energy: -1.132 local terms energy: -105.526135 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: 2.995 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: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -160.450373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.450373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.450373 (E_RNA) where: Base-Base interactions energy: -55.991 where: short stacking energy: -48.514 Base-Backbone interact. energy: 2.883 local terms energy: -107.342762 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: 1.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -133.768371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.768371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.768371 (E_RNA) where: Base-Base interactions energy: -44.098 where: short stacking energy: -33.930 Base-Backbone interact. energy: 5.819 local terms energy: -95.489651 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: 8.626 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: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -558.950430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.950430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.950430 (E_RNA) where: Base-Base interactions energy: -381.384 where: short stacking energy: -157.153 Base-Backbone interact. energy: -0.317 local terms energy: -177.248922 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -545.756592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.756592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.756592 (E_RNA) where: Base-Base interactions energy: -376.929 where: short stacking energy: -155.074 Base-Backbone interact. energy: 0.710 local terms energy: -169.537603 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -45.227 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: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -522.458653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.458653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.458653 (E_RNA) where: Base-Base interactions energy: -359.665 where: short stacking energy: -150.866 Base-Backbone interact. energy: -0.070 local terms energy: -162.723571 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -498.311861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.311861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.311861 (E_RNA) where: Base-Base interactions energy: -349.098 where: short stacking energy: -143.364 Base-Backbone interact. energy: 0.377 local terms energy: -150.244879 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -457.538386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.538386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.538386 (E_RNA) where: Base-Base interactions energy: -309.164 where: short stacking energy: -133.460 Base-Backbone interact. energy: -0.161 local terms energy: -148.213029 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -407.795336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.795336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.795336 (E_RNA) where: Base-Base interactions energy: -268.550 where: short stacking energy: -107.801 Base-Backbone interact. energy: -0.593 local terms energy: -138.652130 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -14.596 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: 7, replica: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -404.475721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.475721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.475721 (E_RNA) where: Base-Base interactions energy: -278.062 where: short stacking energy: -107.226 Base-Backbone interact. energy: -0.285 local terms energy: -126.128053 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -16.823 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: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -171.839770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.839770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.839770 (E_RNA) where: Base-Base interactions energy: -78.331 where: short stacking energy: -47.273 Base-Backbone interact. energy: 0.277 local terms energy: -93.888710 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: 6.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -162.205642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.205642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.205642 (E_RNA) where: Base-Base interactions energy: -66.936 where: short stacking energy: -59.082 Base-Backbone interact. energy: 0.145 local terms energy: -95.414773 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -6.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -149.593882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.593882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.593882 (E_RNA) where: Base-Base interactions energy: -51.232 where: short stacking energy: -50.593 Base-Backbone interact. energy: 1.508 local terms energy: -100.755988 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -2.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -559.078101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.078101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.078101 (E_RNA) where: Base-Base interactions energy: -384.602 where: short stacking energy: -159.153 Base-Backbone interact. energy: -0.043 local terms energy: -174.433807 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -19.766 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: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -521.212943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.212943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.212943 (E_RNA) where: Base-Base interactions energy: -340.928 where: short stacking energy: -153.853 Base-Backbone interact. energy: -0.315 local terms energy: -179.970008 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -34.907 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -536.076051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.076051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.076051 (E_RNA) where: Base-Base interactions energy: -370.438 where: short stacking energy: -154.227 Base-Backbone interact. energy: -0.229 local terms energy: -165.408595 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -46.110 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: 4, replica: 8 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -492.319484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.319484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.319484 (E_RNA) where: Base-Base interactions energy: -335.910 where: short stacking energy: -133.809 Base-Backbone interact. energy: -0.252 local terms energy: -156.197582 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -32.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -458.294841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.294841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.294841 (E_RNA) where: Base-Base interactions energy: -299.354 where: short stacking energy: -128.726 Base-Backbone interact. energy: -1.845 local terms energy: -157.096402 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -30.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -389.021455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.021455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.021455 (E_RNA) where: Base-Base interactions energy: -254.383 where: short stacking energy: -104.892 Base-Backbone interact. energy: 1.084 local terms energy: -135.721859 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -22.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -430.711325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.711325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.711325 (E_RNA) where: Base-Base interactions energy: -285.856 where: short stacking energy: -129.297 Base-Backbone interact. energy: -0.931 local terms energy: -143.924164 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -36.135 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: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -169.967381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.967381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.967381 (E_RNA) where: Base-Base interactions energy: -62.162 where: short stacking energy: -54.330 Base-Backbone interact. energy: -0.678 local terms energy: -107.127699 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -9.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -162.031012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.031012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.031012 (E_RNA) where: Base-Base interactions energy: -59.829 where: short stacking energy: -55.212 Base-Backbone interact. energy: -1.225 local terms energy: -100.977695 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: 4.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -138.252702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.252702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.252702 (E_RNA) where: Base-Base interactions energy: -52.639 where: short stacking energy: -47.514 Base-Backbone interact. energy: 0.193 local terms energy: -85.806792 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -1.462 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: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -559.911323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.911323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.911323 (E_RNA) where: Base-Base interactions energy: -379.705 where: short stacking energy: -160.673 Base-Backbone interact. energy: -0.101 local terms energy: -180.105056 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -20.923 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: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -517.726953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.726953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.726953 (E_RNA) where: Base-Base interactions energy: -355.895 where: short stacking energy: -157.052 Base-Backbone interact. energy: -0.180 local terms energy: -161.651687 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -525.551485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.551485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.551485 (E_RNA) where: Base-Base interactions energy: -362.700 where: short stacking energy: -150.595 Base-Backbone interact. energy: -0.021 local terms energy: -162.830233 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -490.604386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.604386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.604386 (E_RNA) where: Base-Base interactions energy: -344.597 where: short stacking energy: -130.555 Base-Backbone interact. energy: 0.804 local terms energy: -150.898068 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.086 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -459.876432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.876432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.876432 (E_RNA) where: Base-Base interactions energy: -306.162 where: short stacking energy: -127.038 Base-Backbone interact. energy: 1.113 local terms energy: -154.826921 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -34.717 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -388.911164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.911164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.911164 (E_RNA) where: Base-Base interactions energy: -254.538 where: short stacking energy: -116.518 Base-Backbone interact. energy: -0.694 local terms energy: -133.678805 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -25.347 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: 7, replica: 7 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -407.695375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.695375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.695375 (E_RNA) where: Base-Base interactions energy: -267.854 where: short stacking energy: -117.121 Base-Backbone interact. energy: -0.120 local terms energy: -139.720894 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -26.400 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: 8, replica: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -176.220544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.220544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.220544 (E_RNA) where: Base-Base interactions energy: -72.344 where: short stacking energy: -43.558 Base-Backbone interact. energy: -1.463 local terms energy: -102.413908 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: 3.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -164.999106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.999106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.999106 (E_RNA) where: Base-Base interactions energy: -53.074 where: short stacking energy: -44.122 Base-Backbone interact. energy: -0.824 local terms energy: -111.101823 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -20.611 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: 10, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -156.871650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.871650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.871650 (E_RNA) where: Base-Base interactions energy: -55.780 where: short stacking energy: -37.291 Base-Backbone interact. energy: -1.134 local terms energy: -99.958447 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -35.485 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: 6.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -570.030864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.030864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.030864 (E_RNA) where: Base-Base interactions energy: -394.607 where: short stacking energy: -170.060 Base-Backbone interact. energy: -0.298 local terms energy: -175.125409 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -52.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -554.547312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.547312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.547312 (E_RNA) where: Base-Base interactions energy: -382.371 where: short stacking energy: -157.447 Base-Backbone interact. energy: -0.749 local terms energy: -171.427385 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -50.880 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: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -520.986713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.986713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.986713 (E_RNA) where: Base-Base interactions energy: -362.622 where: short stacking energy: -147.617 Base-Backbone interact. energy: -0.206 local terms energy: -158.775140 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -45.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -504.654483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.654483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.654483 (E_RNA) where: Base-Base interactions energy: -349.164 where: short stacking energy: -139.571 Base-Backbone interact. energy: -0.555 local terms energy: -155.622948 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -473.077937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.077937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.077937 (E_RNA) where: Base-Base interactions energy: -317.638 where: short stacking energy: -135.577 Base-Backbone interact. energy: -0.353 local terms energy: -155.087668 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -33.861 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: 7 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -447.287923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.287923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.287923 (E_RNA) where: Base-Base interactions energy: -307.475 where: short stacking energy: -122.972 Base-Backbone interact. energy: -0.718 local terms energy: -139.095003 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -389.469417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.469417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.469417 (E_RNA) where: Base-Base interactions energy: -253.764 where: short stacking energy: -110.245 Base-Backbone interact. energy: -0.351 local terms energy: -135.944485 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -12.475 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: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -188.420260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.420260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.420260 (E_RNA) where: Base-Base interactions energy: -89.698 where: short stacking energy: -52.264 Base-Backbone interact. energy: -0.866 local terms energy: -97.965472 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -1.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -158.952829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.952829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.952829 (E_RNA) where: Base-Base interactions energy: -45.599 where: short stacking energy: -42.523 Base-Backbone interact. energy: -0.957 local terms energy: -112.396775 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -0.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -165.914537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.914537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.914537 (E_RNA) where: Base-Base interactions energy: -75.637 where: short stacking energy: -45.149 Base-Backbone interact. energy: -0.968 local terms energy: -89.309767 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -0.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -576.177519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.177519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.177519 (E_RNA) where: Base-Base interactions energy: -396.293 where: short stacking energy: -170.971 Base-Backbone interact. energy: -0.061 local terms energy: -179.823235 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -555.293456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.293456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.293456 (E_RNA) where: Base-Base interactions energy: -376.805 where: short stacking energy: -159.497 Base-Backbone interact. energy: -0.497 local terms energy: -178.932345 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -53.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -519.483155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.483155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.483155 (E_RNA) where: Base-Base interactions energy: -346.111 where: short stacking energy: -146.160 Base-Backbone interact. energy: -0.322 local terms energy: -173.049891 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -41.906 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: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -475.944932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.944932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.944932 (E_RNA) where: Base-Base interactions energy: -317.859 where: short stacking energy: -154.148 Base-Backbone interact. energy: -0.137 local terms energy: -158.291061 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -45.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -465.397455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.397455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.397455 (E_RNA) where: Base-Base interactions energy: -295.606 where: short stacking energy: -130.907 Base-Backbone interact. energy: 0.133 local terms energy: -170.441676 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -459.838264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.838264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.838264 (E_RNA) where: Base-Base interactions energy: -305.815 where: short stacking energy: -133.490 Base-Backbone interact. energy: -0.528 local terms energy: -153.495223 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -374.894444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.894444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.894444 (E_RNA) where: Base-Base interactions energy: -233.923 where: short stacking energy: -103.266 Base-Backbone interact. energy: -1.139 local terms energy: -139.832955 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -178.229880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.229880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.229880 (E_RNA) where: Base-Base interactions energy: -76.817 where: short stacking energy: -55.205 Base-Backbone interact. energy: -1.135 local terms energy: -100.277688 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -20.177 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: 9, replica: 4 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -155.864220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.864220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.864220 (E_RNA) where: Base-Base interactions energy: -46.140 where: short stacking energy: -37.697 Base-Backbone interact. energy: 1.150 local terms energy: -110.874558 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: 5.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -149.398211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.398211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.398211 (E_RNA) where: Base-Base interactions energy: -52.488 where: short stacking energy: -41.211 Base-Backbone interact. energy: -0.591 local terms energy: -96.319165 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: 5.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -570.893146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.893146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.893146 (E_RNA) where: Base-Base interactions energy: -388.227 where: short stacking energy: -171.585 Base-Backbone interact. energy: -0.021 local terms energy: -182.644468 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -543.098801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.098801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.098801 (E_RNA) where: Base-Base interactions energy: -378.940 where: short stacking energy: -159.165 Base-Backbone interact. energy: -0.108 local terms energy: -164.051308 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -44.221 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: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -500.188670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.188670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.188670 (E_RNA) where: Base-Base interactions energy: -340.650 where: short stacking energy: -140.673 Base-Backbone interact. energy: -0.070 local terms energy: -159.469387 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -41.024 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: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -505.377513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.377513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.377513 (E_RNA) where: Base-Base interactions energy: -340.751 where: short stacking energy: -160.028 Base-Backbone interact. energy: -0.135 local terms energy: -165.022423 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -493.517995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.517995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.517995 (E_RNA) where: Base-Base interactions energy: -334.392 where: short stacking energy: -145.997 Base-Backbone interact. energy: 1.029 local terms energy: -162.992263 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.837 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -444.350008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.350008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.350008 (E_RNA) where: Base-Base interactions energy: -291.423 where: short stacking energy: -133.112 Base-Backbone interact. energy: 0.864 local terms energy: -153.790705 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -38.539 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -329.516884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.516884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.516884 (E_RNA) where: Base-Base interactions energy: -197.055 where: short stacking energy: -89.643 Base-Backbone interact. energy: -0.448 local terms energy: -132.072437 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -15.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -177.241350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.241350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.241350 (E_RNA) where: Base-Base interactions energy: -67.950 where: short stacking energy: -67.179 Base-Backbone interact. energy: -0.625 local terms energy: -108.666316 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -5.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -167.005560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.005560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.005560 (E_RNA) where: Base-Base interactions energy: -60.996 where: short stacking energy: -53.722 Base-Backbone interact. energy: -1.183 local terms energy: -104.826678 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -7.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -145.079998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.079998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.079998 (E_RNA) where: Base-Base interactions energy: -42.529 where: short stacking energy: -37.036 Base-Backbone interact. energy: -2.025 local terms energy: -100.525508 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -6.048 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) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 25448350 moves confirmed later: 27824702 all moves confirmed: 53273052 percent of confirmed moves: 6.659131 current total energy: -522.371551 recalc. total energy: -522.371551 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 45483387 moves confirmed later: 54005684 all moves confirmed: 99489071 percent of confirmed moves: 12.436134 current total energy: -521.672325 recalc. total energy: -521.672325 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 31080475 moves confirmed later: 35370200 all moves confirmed: 66450675 percent of confirmed moves: 8.306334 current total energy: -460.354899 recalc. total energy: -460.354899 replica 6 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 38500945 moves confirmed later: 45046412 all moves confirmed: 83547357 percent of confirmed moves: 10.443420 current total energy: -452.014399 recalc. total energy: -452.014399 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 36442608 moves confirmed later: 42381653 all moves confirmed: 78824261 percent of confirmed moves: 9.853033 current total energy: -388.221575 recalc. total energy: -388.221575 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 34416192 moves confirmed later: 39844039 all moves confirmed: 74260231 percent of confirmed moves: 9.282529 current total energy: -317.288809 recalc. total energy: -317.288809 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 58479300 moves confirmed later: 70906361 all moves confirmed: 129385661 percent of confirmed moves: 16.173208 current total energy: -265.784978 recalc. total energy: -265.784978 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 44720653 moves confirmed later: 52854629 all moves confirmed: 97575282 percent of confirmed moves: 12.196910 current total energy: -116.301526 recalc. total energy: -116.301526 replica 2 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 47617150 moves confirmed later: 56695385 all moves confirmed: 104312535 percent of confirmed moves: 13.039067 current total energy: -105.884208 recalc. total energy: -105.884208 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 40047854 moves confirmed later: 47181928 all moves confirmed: 87229782 percent of confirmed moves: 10.903723 current total energy: -64.456520 recalc. total energy: -64.456520 out arg RESULTS//1/15-Agno-078fb8a0_01 Time of doing 8000000 iterations: 5516.570 seconds